2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile

C14H6Cl3F3N2 — CID 118819376

IUPAC2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)ccnc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H6Cl3F3N2/c15-10-6-12(17)11(16)5-8(10)13-7(1-3-21)9(2-4-22-13)14(18,19)20/h2,4-6H,1H2
InChIKeyJWRCMCYTJPMEDP-UHFFFAOYSA-N
MW365.57 g/mol
LogP5.79
Rot. Bonds2

About 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 118819376) has the molecular formula C14H6Cl3F3N2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID118819376
Molecular FormulaC14H6Cl3F3N2
Molecular Weight365.57 g/mol
Exact Mass363.95
IUPAC Name2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)ccnc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H6Cl3F3N2/c15-10-6-12(17)11(16)5-8(10)13-7(1-3-21)9(2-4-22-13)14(18,19)20/h2,4-6H,1H2
InChIKeyJWRCMCYTJPMEDP-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_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 118847520
2-[2-fluoro-3-(2,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 133093930
2-[2-(difluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118994557
2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118824848
2-[2-(2,6-dichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118802502
2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
CID 171009970
2,6-bis(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 134618234
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
2-chloro-4-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 118990546
2-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118847565
2-fluoro-4-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 133088846
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 118819376) is 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1c(C(F)(F)F)ccnc1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is JWRCMCYTJPMEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3F3N2/c15-10-6-12(17)11(16)5-8(10)13-7(1-3-21)9(2-4-22-13)14(18,19)20/h2,4-6H,1H2.
What are the key properties of 2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-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-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118819376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).