5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid

C13H16FNO2 — CID 43312941

IUPAC5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C13H16FNO2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeySEGBALDJBVPNAA-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.76
Rot. Bonds2

About 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid

5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 43312941) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID43312941
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C13H16FNO2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeySEGBALDJBVPNAA-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]ethanone
CID 61226990
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77004346
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 63667982
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048
2-(4-aminopiperidin-1-yl)-5-fluorobenzamide
CID 55232289
1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanone
CID 43216546

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid (CID 43312941) is 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(F)cc2C(=O)O)CC1.
What is the InChIKey of 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is SEGBALDJBVPNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid?
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 43312941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).