5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile

C13H4Cl3F3N2 — CID 134628594

IUPAC5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(-c2cc(Cl)c(Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C13H4Cl3F3N2/c14-9-3-11(16)10(15)2-7(9)6-1-8(13(17,18)19)12(4-20)21-5-6/h1-3,5H
InChIKeyWMGXXEUJDHROQP-UHFFFAOYSA-N
MW351.54 g/mol
LogP5.60
Rot. Bonds1

About 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile

5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 134628594) has the molecular formula C13H4Cl3F3N2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID134628594
Molecular FormulaC13H4Cl3F3N2
Molecular Weight351.54 g/mol
Exact Mass349.94
IUPAC Name5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(-c2cc(Cl)c(Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C13H4Cl3F3N2/c14-9-3-11(16)10(15)2-7(9)6-1-8(13(17,18)19)12(4-20)21-5-6/h1-3,5H
InChIKeyWMGXXEUJDHROQP-UHFFFAOYSA-N
XLogP5.60
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.60
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

3,5-bis[2-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 134623343
[6-cyano-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 75485847
3,5-bis(2,5-dichlorophenyl)pyridine-2-carbonitrile
CID 133095168
ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 177335328
2-chloro-5-[2-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 118998520
5-[3-chloro-4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 25184446
5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 133091414
1,2,4-trichloro-5-[4-(difluoromethyl)-3-(trifluoromethyl)phenyl]benzene
CID 134628127
5-(3,4-dichlorophenyl)-3-fluoropyridine-2-carbonitrile
CID 133095931
1,2,4-trichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134626732
2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118819376
2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118808083

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 134628594) is 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(-c2cc(Cl)c(Cl)cc2Cl)cc1C(F)(F)F.
What is the InChIKey of 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is WMGXXEUJDHROQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl3F3N2/c14-9-3-11(16)10(15)2-7(9)6-1-8(13(17,18)19)12(4-20)21-5-6/h1-3,5H.
What are the key properties of 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 351.54 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 134628594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).