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

C16H13F3N2 — CID 62879958

IUPAC4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESCc1ccc(C#N)c(NCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2/c1-11-6-7-12(9-20)15(8-11)21-10-13-4-2-3-5-14(13)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyBLRQKEYNDLUJDX-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.50
Rot. Bonds3

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

4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile (PubChem CID 62879958) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
PubChem CID62879958
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESCc1ccc(C#N)c(NCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2/c1-11-6-7-12(9-20)15(8-11)21-10-13-4-2-3-5-14(13)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyBLRQKEYNDLUJDX-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

2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969
2-chloro-5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 107630492
2-[[2-(methoxymethyl)phenyl]methylamino]-4-methylbenzonitrile
CID 62306735
2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 104716690
N-(2-cyano-5-methylphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 125467584
5-methyl-2-[2-(trifluoromethyl)anilino]benzonitrile
CID 107926853
2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
CID 62307446
2-[(2-fluoro-4-methylanilino)methyl]benzonitrile
CID 28879330
2-[(2-bromo-5-methylanilino)methyl]benzonitrile
CID 103865844
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
4-methyl-2-(prop-2-ynylamino)benzonitrile
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4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile (CID 62879958) is 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile is Cc1ccc(C#N)c(NCc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The InChIKey is BLRQKEYNDLUJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-11-6-7-12(9-20)15(8-11)21-10-13-4-2-3-5-14(13)16(17,18)19/h2-8,21H,10H2,1H3.
What are the key properties of 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
4-methyl-2-[[2-(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 4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 62879958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).