2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate

C29H22Cl2F4N2O4 — CID 159445971

IUPAC2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(CC(F)F)n2)ccc1Cl.O=C(O)c1cc(-c2cccc(CC(F)F)n2)ccc1Cl
InChIInChI=1S/C15H12ClF2NO2.C14H10ClF2NO2/c1-21-15(20)11-7-9(5-6-12(11)16)13-4-2-3-10(19-13)8-14(17)18;15-11-5-4-8(6-10(11)14(19)20)12-3-1-2-9(18-12)7-13(16)17/h2-7,14H,8H2,1H3;1-6,13H,7H2,(H,19,20)
InChIKeyLSTOMUREKMJTEN-UHFFFAOYSA-N
MW609.40 g/mol
LogP7.90
Rot. Bonds8

About 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate

2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate (PubChem CID 159445971) has the molecular formula C29H22Cl2F4N2O4 and a molecular weight of 609.40 g/mol. Its IUPAC name is 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate
PubChem CID159445971
Molecular FormulaC29H22Cl2F4N2O4
Molecular Weight609.40 g/mol
Exact Mass608.09
IUPAC Name2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(CC(F)F)n2)ccc1Cl.O=C(O)c1cc(-c2cccc(CC(F)F)n2)ccc1Cl
InChIInChI=1S/C15H12ClF2NO2.C14H10ClF2NO2/c1-21-15(20)11-7-9(5-6-12(11)16)13-4-2-3-10(19-13)8-14(17)18;15-11-5-4-8(6-10(11)14(19)20)12-3-1-2-9(18-12)7-13(16)17/h2-7,14H,8H2,1H3;1-6,13H,7H2,(H,19,20)
InChIKeyLSTOMUREKMJTEN-UHFFFAOYSA-N
XLogP7.90
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.40
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-Chloro-4-trifluoromethylpyridin-2-yl)benzoic acid
CID 71628255
2-(4-Chlorophenyl)-6-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 20443954
Methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoate
CID 57421276
Ethyl 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoate
CID 57421278
Ethyl 5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]-2-fluorobenzoate
CID 57421279
Methyl 2-chloro-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487345
Methyl 2-chloro-6-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487387
Ethyl 4-chloro-6-(4-chlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 59487427
Ethyl 5-[(4-chlorophenyl)-fluoromethyl]-6-(difluoromethyl)-4-phenyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 60110657
Methyl 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate
CID 68732704
Methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate
CID 68733055
2-[(2-Chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70304219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate?
The IUPAC name of 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate (CID 159445971) is 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate?
The canonical SMILES for 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate is COC(=O)c1cc(-c2cccc(CC(F)F)n2)ccc1Cl.O=C(O)c1cc(-c2cccc(CC(F)F)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate?
The InChIKey is LSTOMUREKMJTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2.C14H10ClF2NO2/c1-21-15(20)11-7-9(5-6-12(11)16)13-4-2-3-10(19-13)8-14(17)18;15-11-5-4-8(6-10(11)14(19)20)12-3-1-2-9(18-12)7-13(16)17/h2-7,14H,8H2,1H3;1-6,13H,7H2,(H,19,20).
What are the key properties of 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate?
2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate has a molecular weight of 609.40 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 159445971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).