3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid

C13H14ClF2NO2 — CID 166594026

IUPAC3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C13H14ClF2NO2/c14-11-7-9(12(18)19)1-2-10(11)8-17-5-3-13(15,16)4-6-17/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyLIACPIFOFDGTAA-UHFFFAOYSA-N
MW289.71 g/mol
LogP3.27
Rot. Bonds3

About 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid

3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid (PubChem CID 166594026) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
PubChem CID166594026
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C13H14ClF2NO2/c14-11-7-9(12(18)19)1-2-10(11)8-17-5-3-13(15,16)4-6-17/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyLIACPIFOFDGTAA-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 106865235
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid
CID 162444943

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid (CID 166594026) is 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(F)(F)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid?
The InChIKey is LIACPIFOFDGTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO2/c14-11-7-9(12(18)19)1-2-10(11)8-17-5-3-13(15,16)4-6-17/h1-2,7H,3-6,8H2,(H,18,19).
What are the key properties of 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid?
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid has a molecular weight of 289.71 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 166594026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).