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Also known as: 1184919-11-6, 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride, (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride, Dtxsid40657714, Akos015998846, Am84649
Molecular Formula
C14H13Cl2F3N2O
Molecular Weight
353.2  g/mol
InChI Key
KNFRQNVARBDXRG-UHFFFAOYSA-N

CAS 188416-35-5
1 2D Structure

CAS 188416-35-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride
2.1.2 InChI
InChI=1S/C14H12ClF3N2O.ClH/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17;/h3-7,21H,1-2H3;1H
2.1.3 InChI Key
KNFRQNVARBDXRG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C1=C(C(=NC=N1)Cl)F)C(C)(C2=C(C=C(C=C2)F)F)O.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1184919-11-6

2. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride

3. (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol Hydrochloride

4. Dtxsid40657714

5. Akos015998846

6. Am84649

7. Sb58235

8. A24986

9. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-olhydrochloride

10. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol--hydrogen Chloride (1/1)

2.3 Create Date
2009-09-01
3 Chemical and Physical Properties
Molecular Weight 353.2 g/mol
Molecular Formula C14H13Cl2F3N2O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass352.0357029 g/mol
Monoisotopic Mass352.0357029 g/mol
Topological Polar Surface Area46 Ų
Heavy Atom Count22
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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