3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid

C16H22FNO2 — CID 114597359

IUPAC3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(C)C(C)N(Cc2cc(F)cc(C(=O)O)c2)C1
InChIInChI=1S/C16H22FNO2/c1-10-4-11(2)12(3)18(8-10)9-13-5-14(16(19)20)7-15(17)6-13/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyUSGYRQDJNXTWNO-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.39
Rot. Bonds3

About 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid

3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 114597359) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
PubChem CID114597359
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(C)C(C)N(Cc2cc(F)cc(C(=O)O)c2)C1
InChIInChI=1S/C16H22FNO2/c1-10-4-11(2)12(3)18(8-10)9-13-5-14(16(19)20)7-15(17)6-13/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyUSGYRQDJNXTWNO-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 114592305
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 114596163
3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114597360
3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 102887157
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
4-fluoro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 103275846
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 114593539
3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106589648
1-methyl-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 114593998
1-(3,5-difluorophenyl)-3-(2,3,5-trimethylpiperidin-1-yl)propan-1-ol
CID 114596868

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid (CID 114597359) is 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid is CC1CC(C)C(C)N(Cc2cc(F)cc(C(=O)O)c2)C1.
What is the InChIKey of 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is USGYRQDJNXTWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-10-4-11(2)12(3)18(8-10)9-13-5-14(16(19)20)7-15(17)6-13/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 279.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114597359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).