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

C16H13F3N2 — CID 63511324

IUPAC4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(C#N)c(Nc2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2/c1-10-3-5-12(9-20)15(7-10)21-13-6-4-11(2)14(8-13)16(17,18)19/h3-8,21H,1-2H3
InChIKeyNFUGREZLXNWORK-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.94
Rot. Bonds2

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

4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (PubChem CID 63511324) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
PubChem CID63511324
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(C#N)c(Nc2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2/c1-10-3-5-12(9-20)15(7-10)21-13-6-4-11(2)14(8-13)16(17,18)19/h3-8,21H,1-2H3
InChIKeyNFUGREZLXNWORK-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

5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684
4-(2,5-dimethylanilino)-2-fluorobenzonitrile
CID 115367051
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 107106737
4-methyl-2-[3-(trifluoromethoxy)anilino]benzonitrile
CID 63510416
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
2-[4-(dimethylamino)anilino]-4-methylbenzonitrile
CID 55057077
2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511488
2-(3,4-dimethylanilino)-5-methylbenzonitrile
CID 107926959
2-(3-chloroanilino)-4-methylbenzonitrile
CID 55194414

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (CID 63511324) is 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is Cc1ccc(C#N)c(Nc2ccc(C)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is NFUGREZLXNWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-10-3-5-12(9-20)15(7-10)21-13-6-4-11(2)14(8-13)16(17,18)19/h3-8,21H,1-2H3.
What are the key properties of 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
4-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 4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 63511324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).