(E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C14H8ClF3OS — CID 7946925

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C14H8ClF3OS/c15-13-8-7-12(20-13)11(19)6-3-9-1-4-10(5-2-9)14(16,17)18/h1-8H/b6-3+
InChIKeyJEJGOUMQBLZUBF-ZZXKWVIFSA-N
MW316.73 g/mol
LogP5.32
Rot. Bonds3

About (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 7946925) has the molecular formula C14H8ClF3OS and a molecular weight of 316.73 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID7946925
Molecular FormulaC14H8ClF3OS
Molecular Weight316.73 g/mol
Exact Mass315.99
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C14H8ClF3OS/c15-13-8-7-12(20-13)11(19)6-3-9-1-4-10(5-2-9)14(16,17)18/h1-8H/b6-3+
InChIKeyJEJGOUMQBLZUBF-ZZXKWVIFSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.73
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-Acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone
CID 44541231
1-(5-(4-Chlorophenyl)-2-thienyl)ethanone
CID 2763587
(2E)-1-(5-Chlorothiophen-2-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19556945
(E)-3-(3-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 102220645
(4-Chlorophenyl)(thiophen-3-yl)methanone
CID 15812442
(E)-3-(3,5-dichlorophenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 155527243
(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 155568559
3-(4-Chlorophenyl)-1-(thiophen-2-yl)prop-2-en-1-one
CID 5292843
1-(4-Chlorophenyl)-3-(2-thienyl)prop-2-en-1-one
CID 5376057
3-(2,4-Dichlorophenyl)-1-(2-thienyl)-2-propen-1-one
CID 5755872
(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 24958554
1-(5-Chloro-2-thienyl)-3-(phenylthio)propan-1-one
CID 599448

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 7946925) is (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JEJGOUMQBLZUBF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H8ClF3OS/c15-13-8-7-12(20-13)11(19)6-3-9-1-4-10(5-2-9)14(16,17)18/h1-8H/b6-3+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 316.73 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 7946925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).