3-(3-amino-4-fluorophenyl)prop-2-enoic acid

C9H8FNO2 — CID 169460324

IUPAC3-(3-amino-4-fluorophenyl)prop-2-enoic acid
SMILESNc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyDEZXVGNQPFWQPQ-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.51
Rot. Bonds2

About 3-(3-amino-4-fluorophenyl)prop-2-enoic acid

3-(3-amino-4-fluorophenyl)prop-2-enoic acid (PubChem CID 169460324) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)prop-2-enoic acid
PubChem CID169460324
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-(3-amino-4-fluorophenyl)prop-2-enoic acid
SMILESNc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyDEZXVGNQPFWQPQ-UHFFFAOYSA-N
XLogP1.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-amino-4-fluorophenyl)prop-2-enoic acid (CID 169460324) is 3-(3-amino-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)prop-2-enoic acid is Nc1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is DEZXVGNQPFWQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,11H2,(H,12,13).
What are the key properties of 3-(3-amino-4-fluorophenyl)prop-2-enoic acid?
3-(3-amino-4-fluorophenyl)prop-2-enoic acid has a molecular weight of 181.17 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).