4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid

C14H18FNO2 — CID 107452900

IUPAC4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
SMILESCC1CCCC1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO2/c1-9-3-2-4-13(9)16-8-11-7-10(14(17)18)5-6-12(11)15/h5-7,9,13,16H,2-4,8H2,1H3,(H,17,18)
InChIKeyXRLDTMWBLOMHRJ-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.80
Rot. Bonds4

About 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid

4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid (PubChem CID 107452900) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
PubChem CID107452900
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
SMILESCC1CCCC1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO2/c1-9-3-2-4-13(9)16-8-11-7-10(14(17)18)5-6-12(11)15/h5-7,9,13,16H,2-4,8H2,1H3,(H,17,18)
InChIKeyXRLDTMWBLOMHRJ-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043893
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzoic acid
CID 107453491
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
N-[(4-chloro-2-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 114749969
2-methyl-N-[(2,4,5-trifluorophenyl)methyl]cyclopentan-1-amine
CID 103792995
4-fluoro-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281293
4-chloro-3-[[2-[(2-methylcyclopentyl)amino]acetyl]amino]benzoic acid
CID 103251317
4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid (CID 107452900) is 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid is CC1CCCC1NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid?
The InChIKey is XRLDTMWBLOMHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-3-2-4-13(9)16-8-11-7-10(14(17)18)5-6-12(11)15/h5-7,9,13,16H,2-4,8H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid?
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107452900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).