(E)-3-(4-fluoroanilino)prop-2-enoic acid

C9H8FNO2 — CID 103234514

IUPAC(E)-3-(4-fluoroanilino)prop-2-enoic acid
SMILESO=C(O)/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C9H8FNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-6,11H,(H,12,13)/b6-5+
InChIKeySGIUWHUULMSQRO-AATRIKPKSA-N
MW181.17 g/mol
LogP1.84
Rot. Bonds3

About (E)-3-(4-fluoroanilino)prop-2-enoic acid

(E)-3-(4-fluoroanilino)prop-2-enoic acid (PubChem CID 103234514) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is (E)-3-(4-fluoroanilino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoroanilino)prop-2-enoic acid
PubChem CID103234514
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name(E)-3-(4-fluoroanilino)prop-2-enoic acid
SMILESO=C(O)/C=C/Nc1ccc(F)cc1
InChIInChI=1S/C9H8FNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-6,11H,(H,12,13)/b6-5+
InChIKeySGIUWHUULMSQRO-AATRIKPKSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoroanilino)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoroanilino)prop-2-enoic acid (CID 103234514) is (E)-3-(4-fluoroanilino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoroanilino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoroanilino)prop-2-enoic acid is O=C(O)/C=C/Nc1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluoroanilino)prop-2-enoic acid?
The InChIKey is SGIUWHUULMSQRO-AATRIKPKSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-6,11H,(H,12,13)/b6-5+.
What are the key properties of (E)-3-(4-fluoroanilino)prop-2-enoic acid?
(E)-3-(4-fluoroanilino)prop-2-enoic acid has a molecular weight of 181.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoroanilino)prop-2-enoic acid is sourced from PubChem (CID 103234514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).