2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile

C10H7ClF3N — CID 171024632

IUPAC2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(CCl)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3N/c1-6-2-8(5-15)7(4-11)3-9(6)10(12,13)14/h2-3H,4H2,1H3
InChIKeyGPRAHZWHBUEQET-UHFFFAOYSA-N
MW233.62 g/mol
LogP3.62
Rot. Bonds1

About 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile

2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile (PubChem CID 171024632) has the molecular formula C10H7ClF3N and a molecular weight of 233.62 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
PubChem CID171024632
Molecular FormulaC10H7ClF3N
Molecular Weight233.62 g/mol
Exact Mass233.02
IUPAC Name2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(CCl)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3N/c1-6-2-8(5-15)7(4-11)3-9(6)10(12,13)14/h2-3H,4H2,1H3
InChIKeyGPRAHZWHBUEQET-UHFFFAOYSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 171024448
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024979
4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170995745

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile (CID 171024632) is 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile is Cc1cc(C#N)c(CCl)cc1C(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is GPRAHZWHBUEQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N/c1-6-2-8(5-15)7(4-11)3-9(6)10(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 233.62 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).