6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C19H12ClF3N2O4 — CID 143215717

IUPAC6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.O=C(O)c1ccc(Cl)nc1
InChIInChI=1S/C13H8F3NO2.C6H4ClNO2/c14-13(15,16)10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(18)19;7-5-2-1-4(3-8-5)6(9)10/h1-7H,(H,18,19);1-3H,(H,9,10)
InChIKeyFYMJEUUEXWNVFV-UHFFFAOYSA-N
MW424.76 g/mol
LogP4.90
Rot. Bonds3

About 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 143215717) has the molecular formula C19H12ClF3N2O4 and a molecular weight of 424.76 g/mol. Its IUPAC name is 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID143215717
Molecular FormulaC19H12ClF3N2O4
Molecular Weight424.76 g/mol
Exact Mass424.04
IUPAC Name6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.O=C(O)c1ccc(Cl)nc1
InChIInChI=1S/C13H8F3NO2.C6H4ClNO2/c14-13(15,16)10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(18)19;7-5-2-1-4(3-8-5)6(9)10/h1-7H,(H,18,19);1-3H,(H,9,10)
InChIKeyFYMJEUUEXWNVFV-UHFFFAOYSA-N
XLogP4.90
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
6-Phenylnicotinic acid
CID 120118
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 24823782
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
2-Phenylnicotinic acid
CID 97489
Rupatadine Impurity 43
CID 10456190
1-[[5-(2-Chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225075
1-[[6-(6-Chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225239
2-[4-(2-Chloro-3-pyridinyl)phenyl]-3-methyl-6-(trifluoromethyl)-1,7-naphthyridine-4-carboxylic acid
CID 145970472

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 143215717) is 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.O=C(O)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is FYMJEUUEXWNVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2.C6H4ClNO2/c14-13(15,16)10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(18)19;7-5-2-1-4(3-8-5)6(9)10/h1-7H,(H,18,19);1-3H,(H,9,10).
What are the key properties of 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 424.76 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 143215717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).