2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid

C12H12ClF2NO2 — CID 155908730

IUPAC2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(F)(F)CC2)cc1Cl
InChIInChI=1S/C12H12ClF2NO2/c13-10-7-8(1-2-9(10)11(17)18)16-5-3-12(14,15)4-6-16/h1-2,7H,3-6H2,(H,17,18)
InChIKeyAKQISLKYDOYLPR-UHFFFAOYSA-N
MW275.68 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid

2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid (PubChem CID 155908730) has the molecular formula C12H12ClF2NO2 and a molecular weight of 275.68 g/mol. Its IUPAC name is 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid
PubChem CID155908730
Molecular FormulaC12H12ClF2NO2
Molecular Weight275.68 g/mol
Exact Mass275.05
IUPAC Name2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(F)(F)CC2)cc1Cl
InChIInChI=1S/C12H12ClF2NO2/c13-10-7-8(1-2-9(10)11(17)18)16-5-3-12(14,15)4-6-16/h1-2,7H,3-6H2,(H,17,18)
InChIKeyAKQISLKYDOYLPR-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.68
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid
CID 63514704
1-(3,4-dichlorophenyl)-4,4-difluoropiperidine
CID 117007805
2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
CID 79695688
2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315203
1-(4-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165768
1-(3-chloro-4-fluorophenyl)-3,3-difluoropyrrolidine
CID 117007618
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909
2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
CID 177332987
2-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine
CID 121204880
2-chloro-4-(2-methylmorpholin-4-yl)benzoic acid
CID 62946063
2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid
CID 62946081
2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid
CID 129116291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid (CID 155908730) is 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCC(F)(F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid?
The InChIKey is AKQISLKYDOYLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO2/c13-10-7-8(1-2-9(10)11(17)18)16-5-3-12(14,15)4-6-16/h1-2,7H,3-6H2,(H,17,18).
What are the key properties of 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid?
2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid has a molecular weight of 275.68 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid is sourced from PubChem (CID 155908730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).