4-methyl-2-(trifluoromethyl)benzonitrile

C9H6F3N — CID 2775597

IUPAC4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12/h2-4H,1H3
InChIKeyWCZWEODOIUKVHX-UHFFFAOYSA-N
MW185.15 g/mol
LogP2.89
Rot. Bonds

About 4-methyl-2-(trifluoromethyl)benzonitrile

4-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 2775597) has the molecular formula C9H6F3N and a molecular weight of 185.15 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID2775597
Molecular FormulaC9H6F3N
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12/h2-4H,1H3
InChIKeyWCZWEODOIUKVHX-UHFFFAOYSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile
CID 143594388
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile
CID 142140606
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
5-methyl-2-[2-(trifluoromethyl)phenoxy]benzonitrile
CID 107928062
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-methyl-2-(trifluoromethyl)benzonitrile (CID 2775597) is 4-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)benzonitrile is Cc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is WCZWEODOIUKVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12/h2-4H,1H3.
What are the key properties of 4-methyl-2-(trifluoromethyl)benzonitrile?
4-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 185.15 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 2775597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).