4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid

C10H10FNO2 — CID 55295675

IUPAC4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
SMILESC=CC(N)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H10FNO2/c1-2-9(12)7-4-3-6(10(13)14)5-8(7)11/h2-5,9H,1,12H2,(H,13,14)
InChIKeySIIQCSHSCUIUPQ-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.71
Rot. Bonds3

About 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid

4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid (PubChem CID 55295675) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
PubChem CID55295675
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
SMILESC=CC(N)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H10FNO2/c1-2-9(12)7-4-3-6(10(13)14)5-8(7)11/h2-5,9H,1,12H2,(H,13,14)
InChIKeySIIQCSHSCUIUPQ-UHFFFAOYSA-N
XLogP1.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
CID 130614743
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
CID 55274508
1-(2,4-difluorophenyl)prop-2-en-1-amine
CID 55283550
2-[(1R)-1-aminoprop-2-enyl]-5-fluorobenzoic acid
CID 130767258
3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
CID 171198125
(1R)-1-(2,4,5-trifluorophenyl)prop-2-en-1-amine
CID 55277971
3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
CID 162344495
4-(1-acetamidoethyl)-3-fluorobenzoic acid
CID 22120485
2-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55297833
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302
(1R)-1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55278051

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid (CID 55295675) is 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid is C=CC(N)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid?
The InChIKey is SIIQCSHSCUIUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-2-9(12)7-4-3-6(10(13)14)5-8(7)11/h2-5,9H,1,12H2,(H,13,14).
What are the key properties of 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid?
4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid has a molecular weight of 195.19 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid is sourced from PubChem (CID 55295675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).