2-chloro-4-(difluoromethyl)-5-methylbenzonitrile

C9H6ClF2N — CID 122646546

IUPAC2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Cl)cc1C(F)F
InChIInChI=1S/C9H6ClF2N/c1-5-2-6(4-13)8(10)3-7(5)9(11)12/h2-3,9H,1H3
InChIKeyPKUCVEKHTBATQC-UHFFFAOYSA-N
MW201.60 g/mol
LogP3.46
Rot. Bonds1

About 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile

2-chloro-4-(difluoromethyl)-5-methylbenzonitrile (PubChem CID 122646546) has the molecular formula C9H6ClF2N and a molecular weight of 201.60 g/mol. Its IUPAC name is 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
PubChem CID122646546
Molecular FormulaC9H6ClF2N
Molecular Weight201.60 g/mol
Exact Mass201.02
IUPAC Name2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Cl)cc1C(F)F
InChIInChI=1S/C9H6ClF2N/c1-5-2-6(4-13)8(10)3-7(5)9(11)12/h2-3,9H,1H3
InChIKeyPKUCVEKHTBATQC-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile (CID 122646546) is 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile is Cc1cc(C#N)c(Cl)cc1C(F)F.
What is the InChIKey of 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile?
The InChIKey is PKUCVEKHTBATQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N/c1-5-2-6(4-13)8(10)3-7(5)9(11)12/h2-3,9H,1H3.
What are the key properties of 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile?
2-chloro-4-(difluoromethyl)-5-methylbenzonitrile has a molecular weight of 201.60 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(difluoromethyl)-5-methylbenzonitrile is sourced from PubChem (CID 122646546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).