CAS 1246815-34-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)aniline

2.1.2 InChI

InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3/i1D3

2.1.3 InChI Key

WWTGXYAJVXKEKL-FIBGUPNXSA-N

2.1.4 Canonical SMILES

CC1=CN(C=N1)C2=CC(=CC(=C2)N)C(F)(F)F

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])C1=CN(C=N1)C2=CC(=CC(=C2)N)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1246815-34-8

2. 3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)aniline

2.3 Create Date

2013-11-01

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀F₃N₃
Molecular Weight	244.23 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	244.10151206 g/mol
Monoisotopic Mass	244.10151206 g/mol
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	269
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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