3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile

C16H13F3N2 — CID 107106737

IUPAC3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(Nc2c(C)cccc2C#N)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N2/c1-10-6-7-13(8-14(10)16(17,18)19)21-15-11(2)4-3-5-12(15)9-20/h3-8,21H,1-2H3
InChIKeyLYOVYMDONFEFEX-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.94
Rot. Bonds2

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

3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (PubChem CID 107106737) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
PubChem CID107106737
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(Nc2c(C)cccc2C#N)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N2/c1-10-6-7-13(8-14(10)16(17,18)19)21-15-11(2)4-3-5-12(15)9-20/h3-8,21H,1-2H3
InChIKeyLYOVYMDONFEFEX-UHFFFAOYSA-N
XLogP4.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 107106269
2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile
CID 107107110
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile
CID 107107305
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511488
5-(2,6-dibromoanilino)-2-(trifluoromethyl)benzonitrile
CID 107600328
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (CID 107106737) is 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is Cc1ccc(Nc2c(C)cccc2C#N)cc1C(F)(F)F.
What is the InChIKey of 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is LYOVYMDONFEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-10-6-7-13(8-14(10)16(17,18)19)21-15-11(2)4-3-5-12(15)9-20/h3-8,21H,1-2H3.
What are the key properties of 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 290.29 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 107106737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).