4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

C14H18FNO3 — CID 107452202

IUPAC4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCC(CO)CC2)c1
InChIInChI=1S/C14H18FNO3/c15-13-2-1-11(14(18)19)7-12(13)8-16-5-3-10(9-17)4-6-16/h1-2,7,10,17H,3-6,8-9H2,(H,18,19)
InChIKeyAYHSOIRDVLFMSQ-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.73
Rot. Bonds4

About 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 107452202) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID107452202
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCC(CO)CC2)c1
InChIInChI=1S/C14H18FNO3/c15-13-2-1-11(14(18)19)7-12(13)8-16-5-3-10(9-17)4-6-16/h1-2,7,10,17H,3-6,8-9H2,(H,18,19)
InChIKeyAYHSOIRDVLFMSQ-UHFFFAOYSA-N
XLogP1.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458588
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371729
4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
CID 107456407
2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid
CID 43521874

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 107452202) is 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(F)c(CN2CCC(CO)CC2)c1.
What is the InChIKey of 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is AYHSOIRDVLFMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-13-2-1-11(14(18)19)7-12(13)8-16-5-3-10(9-17)4-6-16/h1-2,7,10,17H,3-6,8-9H2,(H,18,19).
What are the key properties of 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 107452202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).