2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

C10H5Cl3F3N — CID 2781606

IUPAC2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2
InChIKeySNWKIBZOADQKKI-UHFFFAOYSA-N
MW302.51 g/mol
LogP4.69
Rot. Bonds2

About 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 2781606) has the molecular formula C10H5Cl3F3N and a molecular weight of 302.51 g/mol. Its IUPAC name is 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID2781606
Molecular FormulaC10H5Cl3F3N
Molecular Weight302.51 g/mol
Exact Mass300.94
IUPAC Name2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2
InChIKeySNWKIBZOADQKKI-UHFFFAOYSA-N
XLogP4.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile 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-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile (CID 2781606) is 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cl)Cc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is SNWKIBZOADQKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2.
What are the key properties of 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile?
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 302.51 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 2781606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).