2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid

C13H6Cl2F6N2O2 — CID 158174130

IUPAC2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESFC(F)(F)c1cccc(Cl)n1.O=C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C7H3ClF3NO2.C6H3ClF3N/c8-5-2-3(6(13)14)1-4(12-5)7(9,10)11;7-5-3-1-2-4(11-5)6(8,9)10/h1-2H,(H,13,14);1-3H
InChIKeyFXULGPVJFPFOAT-UHFFFAOYSA-N
MW407.10 g/mol
LogP5.21
Rot. Bonds1

About 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid

2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 158174130) has the molecular formula C13H6Cl2F6N2O2 and a molecular weight of 407.10 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID158174130
Molecular FormulaC13H6Cl2F6N2O2
Molecular Weight407.10 g/mol
Exact Mass405.97
IUPAC Name2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESFC(F)(F)c1cccc(Cl)n1.O=C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C7H3ClF3NO2.C6H3ClF3N/c8-5-2-3(6(13)14)1-4(12-5)7(9,10)11;7-5-3-1-2-4(11-5)6(8,9)10/h1-2H,(H,13,14);1-3H
InChIKeyFXULGPVJFPFOAT-UHFFFAOYSA-N
XLogP5.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.10
LogP ≤ 55.21
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

tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
(6-chloro-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanone
CID 121003917
2,6-dichloropyridine-4-carboxylic acid;iron
CID 174504494
6-(trifluoromethyl)pyridine-2,4-dicarboxylic acid
CID 130114973
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
CID 156832623
2-hydroxy-6-[6-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 67719228
3,5-dichloro-4-[(6-chloropyridine-2-carbonyl)amino]benzoic acid
CID 82812539
6-(trifluoromethyl)pyridine-2-carbonyl fluoride
CID 174756442
2-(tert-butylamino)-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 165493421
2-[6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 53401513
2-chloro-6-(3-chloro-2-fluoroanilino)pyridine-4-carboxylic acid
CID 43343692

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid (CID 158174130) is 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid is FC(F)(F)c1cccc(Cl)n1.O=C(O)c1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is FXULGPVJFPFOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO2.C6H3ClF3N/c8-5-2-3(6(13)14)1-4(12-5)7(9,10)11;7-5-3-1-2-4(11-5)6(8,9)10/h1-2H,(H,13,14);1-3H.
What are the key properties of 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid?
2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 407.10 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 158174130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).