2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid

C13H5Cl3F3NO2 — CID 118853209

IUPAC2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C13H5Cl3F3NO2/c14-7-3-5(4-8(15)10(7)16)11-9(13(17,18)19)6(12(21)22)1-2-20-11/h1-4H,(H,21,22)
InChIKeySSLRMNGJFMORAD-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.43
Rot. Bonds2

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

2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 118853209) has the molecular formula C13H5Cl3F3NO2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID118853209
Molecular FormulaC13H5Cl3F3NO2
Molecular Weight370.54 g/mol
Exact Mass368.93
IUPAC Name2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C13H5Cl3F3NO2/c14-7-3-5(4-8(15)10(7)16)11-9(13(17,18)19)6(12(21)22)1-2-20-11/h1-4H,(H,21,22)
InChIKeySSLRMNGJFMORAD-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde
CID 118824997
2-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118802662
5-chloro-2-(3,4,5-trichlorophenyl)pyridine-3-carboxylic acid
CID 134636030
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
CID 134636195
2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
2-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68944876
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095
3-chloro-2-(2,6-dichlorophenyl)pyridine-4-carboxylic acid
CID 133087953
3-chloro-2-(2,3,6-trichlorophenyl)pyridine-4-carboxylic acid
CID 134637312
2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 134617538
2-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118802456

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid (CID 118853209) is 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is SSLRMNGJFMORAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3NO2/c14-7-3-5(4-8(15)10(7)16)11-9(13(17,18)19)6(12(21)22)1-2-20-11/h1-4H,(H,21,22).
What are the key properties of 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 370.54 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118853209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).