4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile

C11H12F3N3 — CID 62971465

IUPAC4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)C(CN)C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-17(10(7-16)11(12,13)14)9-4-2-8(6-15)3-5-9/h2-5,10H,7,16H2,1H3
InChIKeyGHXMYPZVGMBBCK-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.88
Rot. Bonds3

About 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile

4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile (PubChem CID 62971465) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile
PubChem CID62971465
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)C(CN)C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-17(10(7-16)11(12,13)14)9-4-2-8(6-15)3-5-9/h2-5,10H,7,16H2,1H3
InChIKeyGHXMYPZVGMBBCK-UHFFFAOYSA-N
XLogP1.88
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile
CID 118086708
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
CID 60869632
4-[methyl(1-thiophen-2-ylethyl)amino]benzonitrile
CID 54981198
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile
CID 62971467
4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
CID 103070435
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
2-N-ethyl-3,3,3-trifluoro-2-N-phenylpropane-1,2-diamine
CID 43752644

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile?
The IUPAC name of 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile (CID 62971465) is 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)C(CN)C(F)(F)F.
What is the InChIKey of 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile?
The InChIKey is GHXMYPZVGMBBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-17(10(7-16)11(12,13)14)9-4-2-8(6-15)3-5-9/h2-5,10H,7,16H2,1H3.
What are the key properties of 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile?
4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 62971465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).