4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C13H10F3N3S — CID 104769757

IUPAC4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1csc(CNc2ccc(C#N)cc2C(F)(F)F)n1
InChIInChI=1S/C13H10F3N3S/c1-8-7-20-12(19-8)6-18-11-3-2-9(5-17)4-10(11)13(14,15)16/h2-4,7,18H,6H2,1H3
InChIKeyVUEVJAYGHNYSHW-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.95
Rot. Bonds3

About 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 104769757) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID104769757
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1csc(CNc2ccc(C#N)cc2C(F)(F)F)n1
InChIInChI=1S/C13H10F3N3S/c1-8-7-20-12(19-8)6-18-11-3-2-9(5-17)4-10(11)13(14,15)16/h2-4,7,18H,6H2,1H3
InChIKeyVUEVJAYGHNYSHW-UHFFFAOYSA-N
XLogP3.95
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)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-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133345499
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 104769757) is 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile is Cc1csc(CNc2ccc(C#N)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VUEVJAYGHNYSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c1-8-7-20-12(19-8)6-18-11-3-2-9(5-17)4-10(11)13(14,15)16/h2-4,7,18H,6H2,1H3.
What are the key properties of 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 297.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 104769757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).