3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid

C14H18FNO2 — CID 63831279

IUPAC3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1(CNc2ccc(C(=O)O)cc2F)CCCC1
InChIInChI=1S/C14H18FNO2/c1-14(6-2-3-7-14)9-16-12-5-4-10(13(17)18)8-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyZMRQBZGCIOXWIM-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.52
Rot. Bonds4

About 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid

3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid (PubChem CID 63831279) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
PubChem CID63831279
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1(CNc2ccc(C(=O)O)cc2F)CCCC1
InChIInChI=1S/C14H18FNO2/c1-14(6-2-3-7-14)9-16-12-5-4-10(13(17)18)8-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyZMRQBZGCIOXWIM-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375
4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
CID 114109711
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
2-fluoro-4-methyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 130611807
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 79873059
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80744574
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
CID 62711868
4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid
CID 63187702

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid (CID 63831279) is 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid is CC1(CNc2ccc(C(=O)O)cc2F)CCCC1.
What is the InChIKey of 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
The InChIKey is ZMRQBZGCIOXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-14(6-2-3-7-14)9-16-12-5-4-10(13(17)18)8-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid?
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid is sourced from PubChem (CID 63831279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).