(Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

C18H9Cl2F3OS — CID 71042647

IUPAC(Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C18H9Cl2F3OS/c19-12-5-11(6-13(20)8-12)14(18(21,22)23)9-15(24)17-7-10-3-1-2-4-16(10)25-17/h1-9H/b14-9-
InChIKeyRKUGYNUPFQYHBQ-ZROIWOOFSA-N
MW401.24 g/mol
LogP7.04
Rot. Bonds3

About (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

(Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (PubChem CID 71042647) has the molecular formula C18H9Cl2F3OS and a molecular weight of 401.24 g/mol. Its IUPAC name is (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
PubChem CID71042647
Molecular FormulaC18H9Cl2F3OS
Molecular Weight401.24 g/mol
Exact Mass399.97
IUPAC Name(Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C18H9Cl2F3OS/c19-12-5-11(6-13(20)8-12)14(18(21,22)23)9-15(24)17-7-10-3-1-2-4-16(10)25-17/h1-9H/b14-9-
InChIKeyRKUGYNUPFQYHBQ-ZROIWOOFSA-N
XLogP7.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.24
LogP ≤ 57.04
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-Chloro-3-methyl-benzo[b]thiophen-2-yl)-ethanone
CID 610720
6-Chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one
CID 2740444
1-Benzo[b]thiophen-3-yl-3-(4-chlorophenyl)prop-2-en-1-one
CID 5712227
2,2,2-Trifluoro-1-(3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576562
1-(3-(4-Chlorophenyl)-1-benzothiophene-2-yl)-2,2,2-trifluoroethanone
CID 132576567
1-(3-Phenyl-5-chloro-1-benzothiophene-2-yl)-2,2,2-trifluoroethanone
CID 132576569
1-(6-Chloro-3-phenyl-1-benzothiophen-2-yl)-2,2,2-trifluoroethanone
CID 135036360
1-(4-Chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one
CID 587200
2-(3-Chlorophenyl)-1-benzothiophene-3-carbaldehyde
CID 44429803
(E)-1-(1-benzothiophen-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 45104129
(3-Chlorophenyl)-(5-phenylthiophen-2-yl)methanone
CID 90683469
(E)-3-(1-benzothiophen-3-yl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 166628800

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (CID 71042647) is (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is O=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1cc2ccccc2s1.
What is the InChIKey of (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is RKUGYNUPFQYHBQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H9Cl2F3OS/c19-12-5-11(6-13(20)8-12)14(18(21,22)23)9-15(24)17-7-10-3-1-2-4-16(10)25-17/h1-9H/b14-9-.
What are the key properties of (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
(Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 401.24 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 71042647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).