2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid

C12H12FNO2 — CID 123804901

IUPAC2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid
SMILESCC=CC=C(C(=O)O)c1cccc(F)c1N
InChIInChI=1S/C12H12FNO2/c1-2-3-5-9(12(15)16)8-6-4-7-10(13)11(8)14/h2-7H,14H2,1H3,(H,15,16)
InChIKeyZJLDBGXABDCXPS-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.45
Rot. Bonds3

About 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid

2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid (PubChem CID 123804901) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid
PubChem CID123804901
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid
SMILESCC=CC=C(C(=O)O)c1cccc(F)c1N
InChIInChI=1S/C12H12FNO2/c1-2-3-5-9(12(15)16)8-6-4-7-10(13)11(8)14/h2-7H,14H2,1H3,(H,15,16)
InChIKeyZJLDBGXABDCXPS-UHFFFAOYSA-N
XLogP2.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-Amino-4-methylbenzoic acid
CID 75568
2-Amino-3-methylbenzoic acid
CID 78101
2-Amino-5-fluorobenzoic acid
CID 101412
4-Fluoroanthranilic acid
CID 2724967
2-Amino-6-fluorobenzoic acid
CID 521142
2-Amino-3-fluorobenzoic acid
CID 586408
3-Amino-2-methylbenzoic acid
CID 2733699
2-Amino-3-ethylbenzoic acid
CID 226044
6-Fluoro-2-hydroxyquinoline-4-carboxylic acid
CID 21220809
2-Aminophenylacetic acid
CID 583776
3-Aminobenzoic acid hydrochloride
CID 3084218
3-Amino-5-fluorobenzoic acid
CID 17915148

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid?
The IUPAC name of 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid (CID 123804901) is 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid.
What is the SMILES notation for 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid?
The canonical SMILES for 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid is CC=CC=C(C(=O)O)c1cccc(F)c1N.
What is the InChIKey of 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid?
The InChIKey is ZJLDBGXABDCXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-2-3-5-9(12(15)16)8-6-4-7-10(13)11(8)14/h2-7H,14H2,1H3,(H,15,16).
What are the key properties of 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid?
2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid has a molecular weight of 221.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-fluorophenyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 123804901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).