3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile

C16H13F3N2 — CID 107106837

IUPAC3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2/c1-11-3-2-4-13(9-20)15(11)21-10-12-5-7-14(8-6-12)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyQVQOTTNCJJGLBW-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.50
Rot. Bonds3

About 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile

3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile (PubChem CID 107106837) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
PubChem CID107106837
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2/c1-11-3-2-4-13(9-20)15(11)21-10-12-5-7-14(8-6-12)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyQVQOTTNCJJGLBW-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
CID 107111500
3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 107111101
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
4-bromo-2,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 63449383
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile (CID 107106837) is 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile is Cc1cccc(C#N)c1NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The InChIKey is QVQOTTNCJJGLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-11-3-2-4-13(9-20)15(11)21-10-12-5-7-14(8-6-12)16(17,18)19/h2-8,21H,10H2,1H3.
What are the key properties of 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile?
3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile has a molecular weight of 290.29 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 107106837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).