4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid

C13H16FNO2 — CID 107453364

IUPAC4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
SMILESCC1CC(NCc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C13H16FNO2/c1-8-4-11(5-8)15-7-10-6-9(13(16)17)2-3-12(10)14/h2-3,6,8,11,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyUNFCZZDSPPCFLW-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.41
Rot. Bonds4

About 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid

4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid (PubChem CID 107453364) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
PubChem CID107453364
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
SMILESCC1CC(NCc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C13H16FNO2/c1-8-4-11(5-8)15-7-10-6-9(13(16)17)2-3-12(10)14/h2-3,6,8,11,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyUNFCZZDSPPCFLW-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 107452900
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622
4-fluoro-3-[[(3-methylcyclohexyl)amino]methyl]benzamide
CID 43317879
3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 64731427
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
CID 107453125
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107453074
2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103254565
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzoic acid
CID 107453491
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid (CID 107453364) is 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid is CC1CC(NCc2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid?
The InChIKey is UNFCZZDSPPCFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8-4-11(5-8)15-7-10-6-9(13(16)17)2-3-12(10)14/h2-3,6,8,11,15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid?
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107453364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).