(E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one

C13H9F2NOS — CID 2210533

IUPAC(E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1
InChIInChI=1S/C13H9F2NOS/c14-10-4-3-9(8-11(10)15)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+
InChIKeyCQVDARQMSAKDPE-AATRIKPKSA-N
MW265.28 g/mol
LogP3.83
Rot. Bonds4

About (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2210533) has the molecular formula C13H9F2NOS and a molecular weight of 265.28 g/mol. Its IUPAC name is (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2210533
Molecular FormulaC13H9F2NOS
Molecular Weight265.28 g/mol
Exact Mass265.04
IUPAC Name(E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1
InChIInChI=1S/C13H9F2NOS/c14-10-4-3-9(8-11(10)15)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+
InChIKeyCQVDARQMSAKDPE-AATRIKPKSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.83
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 (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 2210533) is (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1.
What is the InChIKey of (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CQVDARQMSAKDPE-AATRIKPKSA-N. The full InChI is InChI=1S/C13H9F2NOS/c14-10-4-3-9(8-11(10)15)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+.
What are the key properties of (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 265.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluoroanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2210533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).