(E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one

C14H10F3NOS — CID 2210635

IUPAC(E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESO=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C14H10F3NOS/c15-14(16,17)10-3-1-4-11(9-10)18-7-6-12(19)13-5-2-8-20-13/h1-9,18H/b7-6+
InChIKeyUSHZSXLNVZZBJV-VOTSOKGWSA-N
MW297.30 g/mol
LogP4.58
Rot. Bonds4

About (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one

(E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one (PubChem CID 2210635) has the molecular formula C14H10F3NOS and a molecular weight of 297.30 g/mol. Its IUPAC name is (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
PubChem CID2210635
Molecular FormulaC14H10F3NOS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC Name(E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESO=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C14H10F3NOS/c15-14(16,17)10-3-1-4-11(9-10)18-7-6-12(19)13-5-2-8-20-13/h1-9,18H/b7-6+
InChIKeyUSHZSXLNVZZBJV-VOTSOKGWSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 54.58
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)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The IUPAC name of (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one (CID 2210635) is (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The canonical SMILES for (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one is O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1cccs1.
What is the InChIKey of (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
The InChIKey is USHZSXLNVZZBJV-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10F3NOS/c15-14(16,17)10-3-1-4-11(9-10)18-7-6-12(19)13-5-2-8-20-13/h1-9,18H/b7-6+.
What are the key properties of (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one?
(E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one has a molecular weight of 297.30 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one is sourced from PubChem (CID 2210635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).