3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one

C13H9ClFNO2 — CID 969748

IUPAC3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)c(Cl)c1)c1ccco1
InChIInChI=1S/C13H9ClFNO2/c14-10-8-9(3-4-11(10)15)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H
InChIKeyGESLARNEPMRIAU-UHFFFAOYSA-N
MW265.67 g/mol
LogP3.88
Rot. Bonds4

About 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one

3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one (PubChem CID 969748) has the molecular formula C13H9ClFNO2 and a molecular weight of 265.67 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one
PubChem CID969748
Molecular FormulaC13H9ClFNO2
Molecular Weight265.67 g/mol
Exact Mass265.03
IUPAC Name3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)c(Cl)c1)c1ccco1
InChIInChI=1S/C13H9ClFNO2/c14-10-8-9(3-4-11(10)15)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H
InChIKeyGESLARNEPMRIAU-UHFFFAOYSA-N
XLogP3.88
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one (CID 969748) is 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one is O=C(C=CNc1ccc(F)c(Cl)c1)c1ccco1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one?
The InChIKey is GESLARNEPMRIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2/c14-10-8-9(3-4-11(10)15)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one?
3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one has a molecular weight of 265.67 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-1-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 969748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).