2-(1-aminopropyl)-3-fluorobenzoic acid

C10H12FNO2 — CID 55271295

IUPAC2-(1-aminopropyl)-3-fluorobenzoic acid
SMILESCCC(N)c1c(F)cccc1C(=O)O
InChIInChI=1S/C10H12FNO2/c1-2-8(12)9-6(10(13)14)4-3-5-7(9)11/h3-5,8H,2,12H2,1H3,(H,13,14)
InChIKeyXAIRSRQTTUKTFK-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.93
Rot. Bonds3

About 2-(1-aminopropyl)-3-fluorobenzoic acid

2-(1-aminopropyl)-3-fluorobenzoic acid (PubChem CID 55271295) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-(1-aminopropyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-aminopropyl)-3-fluorobenzoic acid
PubChem CID55271295
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name2-(1-aminopropyl)-3-fluorobenzoic acid
SMILESCCC(N)c1c(F)cccc1C(=O)O
InChIInChI=1S/C10H12FNO2/c1-2-8(12)9-6(10(13)14)4-3-5-7(9)11/h3-5,8H,2,12H2,1H3,(H,13,14)
InChIKeyXAIRSRQTTUKTFK-UHFFFAOYSA-N
XLogP1.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,2-diaminoethyl)-3-fluorobenzoic acid
CID 55273283
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
2-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55297833
2-[(1S)-1-aminopropyl]-3-fluoroaniline
CID 55295307
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513881
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 62649994
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropyl)-3-fluorobenzoic acid?
The IUPAC name of 2-(1-aminopropyl)-3-fluorobenzoic acid (CID 55271295) is 2-(1-aminopropyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(1-aminopropyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(1-aminopropyl)-3-fluorobenzoic acid is CCC(N)c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(1-aminopropyl)-3-fluorobenzoic acid?
The InChIKey is XAIRSRQTTUKTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-2-8(12)9-6(10(13)14)4-3-5-7(9)11/h3-5,8H,2,12H2,1H3,(H,13,14).
What are the key properties of 2-(1-aminopropyl)-3-fluorobenzoic acid?
2-(1-aminopropyl)-3-fluorobenzoic acid has a molecular weight of 197.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropyl)-3-fluorobenzoic acid is sourced from PubChem (CID 55271295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).