6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane

C14H12ClF3N2O2 — CID 144826785

IUPAC6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H6ClF3N2O2.C2H6/c13-10-3-7(8(5-18-10)11(19)20)6-1-2-9(17-4-6)12(14,15)16;1-2/h1-5H,(H,19,20);1-2H3
InChIKeyCDWJGAMFNWEYCG-UHFFFAOYSA-N
MW332.71 g/mol
LogP4.54
Rot. Bonds2

About 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane

6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane (PubChem CID 144826785) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane
PubChem CID144826785
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Name6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H6ClF3N2O2.C2H6/c13-10-3-7(8(5-18-10)11(19)20)6-1-2-9(17-4-6)12(14,15)16;1-2/h1-5H,(H,19,20);1-2H3
InChIKeyCDWJGAMFNWEYCG-UHFFFAOYSA-N
XLogP4.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-Carboxylic Acid
CID 9942424
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
2-Phenylnicotinic acid
CID 97489
4-Phenylnicotinic acid
CID 2762933
Rupatadine Impurity 43
CID 10456190
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
Evoninic acid
CID 592165
2-(3'-Chloro-2,4'-bipyridin-5-ylamino)-5-methylbenzoic acid
CID 66766326

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane?
The IUPAC name of 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane (CID 144826785) is 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane is CC.O=C(O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane?
The InChIKey is CDWJGAMFNWEYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2.C2H6/c13-10-3-7(8(5-18-10)11(19)20)6-1-2-9(17-4-6)12(14,15)16;1-2/h1-5H,(H,19,20);1-2H3.
What are the key properties of 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane?
6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane has a molecular weight of 332.71 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 144826785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).