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

C10H7ClF3N — CID 171024979

IUPAC3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)cc(CCl)c1C(F)(F)F
InChIInChI=1S/C10H7ClF3N/c1-6-2-7(5-15)3-8(4-11)9(6)10(12,13)14/h2-3H,4H2,1H3
InChIKeyVJBUIQRJGYZZMG-UHFFFAOYSA-N
MW233.62 g/mol
LogP3.62
Rot. Bonds1

About 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile

3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile (PubChem CID 171024979) has the molecular formula C10H7ClF3N and a molecular weight of 233.62 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
PubChem CID171024979
Molecular FormulaC10H7ClF3N
Molecular Weight233.62 g/mol
Exact Mass233.02
IUPAC Name3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)cc(CCl)c1C(F)(F)F
InChIInChI=1S/C10H7ClF3N/c1-6-2-7(5-15)3-8(4-11)9(6)10(12,13)14/h2-3H,4H2,1H3
InChIKeyVJBUIQRJGYZZMG-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile (CID 171024979) is 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile is Cc1cc(C#N)cc(CCl)c1C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is VJBUIQRJGYZZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N/c1-6-2-7(5-15)3-8(4-11)9(6)10(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile?
3-(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 3-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).