3-(1-aminopentyl)-4-fluorobenzoic acid

C12H16FNO2 — CID 138110302

IUPAC3-(1-aminopentyl)-4-fluorobenzoic acid
SMILESCCCCC(N)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-2-3-4-11(14)9-7-8(12(15)16)5-6-10(9)13/h5-7,11H,2-4,14H2,1H3,(H,15,16)
InChIKeyIZUZFEQDVPKMGO-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.71
Rot. Bonds5

About 3-(1-aminopentyl)-4-fluorobenzoic acid

3-(1-aminopentyl)-4-fluorobenzoic acid (PubChem CID 138110302) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(1-aminopentyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-aminopentyl)-4-fluorobenzoic acid
PubChem CID138110302
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-(1-aminopentyl)-4-fluorobenzoic acid
SMILESCCCCC(N)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-2-3-4-11(14)9-7-8(12(15)16)5-6-10(9)13/h5-7,11H,2-4,14H2,1H3,(H,15,16)
InChIKeyIZUZFEQDVPKMGO-UHFFFAOYSA-N
XLogP2.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-aminopentyl)-4-fluoroaniline
CID 55269027
(1R)-1-(2-fluoro-5-iodophenyl)pentan-1-amine;hydrochloride
CID 171216184
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
4-hydroxy-3-(1-hydroxypentyl)benzoic acid
CID 10466191
(1R)-1-(2-fluoro-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171209636
(1R)-1-(2,4,5-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171209909
(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride
CID 171235820
3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
CID 162344495
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopentyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(1-aminopentyl)-4-fluorobenzoic acid (CID 138110302) is 3-(1-aminopentyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1-aminopentyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(1-aminopentyl)-4-fluorobenzoic acid is CCCCC(N)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(1-aminopentyl)-4-fluorobenzoic acid?
The InChIKey is IZUZFEQDVPKMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-2-3-4-11(14)9-7-8(12(15)16)5-6-10(9)13/h5-7,11H,2-4,14H2,1H3,(H,15,16).
What are the key properties of 3-(1-aminopentyl)-4-fluorobenzoic acid?
3-(1-aminopentyl)-4-fluorobenzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopentyl)-4-fluorobenzoic acid is sourced from PubChem (CID 138110302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).