2-(4-aminobut-1-enyl)-6-fluorobenzoic acid

C11H12FNO2 — CID 170487172

IUPAC2-(4-aminobut-1-enyl)-6-fluorobenzoic acid
SMILESNCCC=Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H12FNO2/c12-9-6-3-5-8(4-1-2-7-13)10(9)11(14)15/h1,3-6H,2,7,13H2,(H,14,15)
InChIKeySGPYHGMZEUHJNT-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.89
Rot. Bonds4

About 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid

2-(4-aminobut-1-enyl)-6-fluorobenzoic acid (PubChem CID 170487172) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-aminobut-1-enyl)-6-fluorobenzoic acid
PubChem CID170487172
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name2-(4-aminobut-1-enyl)-6-fluorobenzoic acid
SMILESNCCC=Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H12FNO2/c12-9-6-3-5-8(4-1-2-7-13)10(9)11(14)15/h1,3-6H,2,7,13H2,(H,14,15)
InChIKeySGPYHGMZEUHJNT-UHFFFAOYSA-N
XLogP1.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-(4-hydroxybut-1-enyl)benzoic acid
CID 170476801
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799
4-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 170486532
2-fluoro-6-methanehydrazonoylbenzoic acid
CID 168531555
4-(2-fluoro-3-methylphenyl)but-3-en-1-amine
CID 170486516
2-(4-aminobut-1-enyl)-6-hydroxybenzaldehyde
CID 170486809
2-chloro-6-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478572
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
CID 170477137
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487411
3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid
CID 170486538
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid (CID 170487172) is 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid is NCCC=Cc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid?
The InChIKey is SGPYHGMZEUHJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c12-9-6-3-5-8(4-1-2-7-13)10(9)11(14)15/h1,3-6H,2,7,13H2,(H,14,15).
What are the key properties of 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid?
2-(4-aminobut-1-enyl)-6-fluorobenzoic acid has a molecular weight of 209.22 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobut-1-enyl)-6-fluorobenzoic acid is sourced from PubChem (CID 170487172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).