2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid

C15H19ClFNO3 — CID 146316214

IUPAC2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(F)(CCCO)CC2)cc1Cl
InChIInChI=1S/C15H19ClFNO3/c16-13-10-11(2-3-12(13)14(20)21)18-7-5-15(17,6-8-18)4-1-9-19/h2-3,10,19H,1,4-9H2,(H,20,21)
InChIKeyXBCWNXBPBMWJIK-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.12
Rot. Bonds5

About 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid

2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid (PubChem CID 146316214) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid
PubChem CID146316214
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(F)(CCCO)CC2)cc1Cl
InChIInChI=1S/C15H19ClFNO3/c16-13-10-11(2-3-12(13)14(20)21)18-7-5-15(17,6-8-18)4-1-9-19/h2-3,10,19H,1,4-9H2,(H,20,21)
InChIKeyXBCWNXBPBMWJIK-UHFFFAOYSA-N
XLogP3.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-one
CID 13457126
Benzoic acid, 4-(butylamino)-2-chloro-, 1-methyl-4-piperidyl ester
CID 20989
2-Chloro-4-(pyrrolidin-1-yl)benzoic acid
CID 2763553
4-Acetamido-2-chlorobenzoic acid
CID 181587
3-Fluoro-4-morpholinobenzoic acid
CID 12109595
2-Chloro-4-(methylamino)benzoic acid
CID 287309
4-[(4-Chlorobenzyl)amino]benzoic acid
CID 3975397
2-Chloro-4-piperidinobenzenecarboxylic acid
CID 10537980
4-(3-Chloroanilino)benzoic acid
CID 11482023
4-[Bis[3-(p-chlorophenyl)propyl]amino]benzoic acid
CID 13371118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid (CID 146316214) is 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(F)(CCCO)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid?
The InChIKey is XBCWNXBPBMWJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c16-13-10-11(2-3-12(13)14(20)21)18-7-5-15(17,6-8-18)4-1-9-19/h2-3,10,19H,1,4-9H2,(H,20,21).
What are the key properties of 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid?
2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid has a molecular weight of 315.77 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 146316214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).