2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol

C14H8Cl2F6N2O3 — CID 157313543

IUPAC2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Cl.OCc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C7H3ClF3NO2.C7H5ClF3NO/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11;8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-2H,(H,13,14);1-2,13H,3H2
InChIKeyBDHYEAPSNWWVHD-UHFFFAOYSA-N
MW437.12 g/mol
LogP4.70
Rot. Bonds2

About 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol

2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 157313543) has the molecular formula C14H8Cl2F6N2O3 and a molecular weight of 437.12 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID157313543
Molecular FormulaC14H8Cl2F6N2O3
Molecular Weight437.12 g/mol
Exact Mass435.98
IUPAC Name2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Cl.OCc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C7H3ClF3NO2.C7H5ClF3NO/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11;8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-2H,(H,13,14);1-2,13H,3H2
InChIKeyBDHYEAPSNWWVHD-UHFFFAOYSA-N
XLogP4.70
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 54.70
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-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanone
CID 106971887
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
2-fluoro-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 97035085
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(3,5-difluorophenyl)methanone
CID 106971906
2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 87426689
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone
CID 106971932
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
CID 159877906
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone
CID 106971912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol (CID 157313543) is 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol is O=C(O)c1ccc(C(F)(F)F)nc1Cl.OCc1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is BDHYEAPSNWWVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO2.C7H5ClF3NO/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11;8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-2H,(H,13,14);1-2,13H,3H2.
What are the key properties of 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol?
2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 437.12 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 157313543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).