2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile

C14H6Cl3F3N2 — CID 118824848

IUPAC2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1ccnc(-c2ccc(Cl)c(Cl)c2Cl)c1C(F)(F)F
InChIInChI=1S/C14H6Cl3F3N2/c15-9-2-1-8(11(16)12(9)17)13-10(14(18,19)20)7(3-5-21)4-6-22-13/h1-2,4,6H,3H2
InChIKeyPWWJHSLXKNDDJC-UHFFFAOYSA-N
MW365.57 g/mol
LogP5.79
Rot. Bonds2

About 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile

2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 118824848) has the molecular formula C14H6Cl3F3N2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID118824848
Molecular FormulaC14H6Cl3F3N2
Molecular Weight365.57 g/mol
Exact Mass363.95
IUPAC Name2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1ccnc(-c2ccc(Cl)c(Cl)c2Cl)c1C(F)(F)F
InChIInChI=1S/C14H6Cl3F3N2/c15-9-2-1-8(11(16)12(9)17)13-10(14(18,19)20)7(3-5-21)4-6-22-13/h1-2,4,6H,3H2
InChIKeyPWWJHSLXKNDDJC-UHFFFAOYSA-N
XLogP5.79
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile 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-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 118824848) is 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1ccnc(-c2ccc(Cl)c(Cl)c2Cl)c1C(F)(F)F.
What is the InChIKey of 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is PWWJHSLXKNDDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3F3N2/c15-9-2-1-8(11(16)12(9)17)13-10(14(18,19)20)7(3-5-21)4-6-22-13/h1-2,4,6H,3H2.
What are the key properties of 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 365.57 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 118824848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).