1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-3-[3-(trifluoromethyl)phenyl]propan-1-ol

2.1.2 InChI

InChI=1S/C10H12F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(14)4-5-15/h1-3,6,9,15H,4-5,14H2

2.1.3 InChI Key

AITWXNLDCLFQPJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)C(F)(F)F)C(CCO)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 683221-00-3

2. 3-amino-3-(3-trifluoromethyl-phenyl)-propan-1-ol

3. 3-amino-3-[3-(trifluoromethyl)phenyl]-1-propanol

4. Bionet2_001406

5. Schembl381257

6. Hms1367p20

7. Mfcd03412708

8. Akos011675178

9. Cs-0238934

10. Sr-01000306981

11. 10w-0861

12. Sr-01000306981-1

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂F₃NO
Molecular Weight	219.20 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	219.08709849 g/mol
Monoisotopic Mass	219.08709849 g/mol
Topological Polar Surface Area	46.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	196
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 683221-00-3