(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one

C19H11Cl2F3OS — CID 71042648

IUPAC(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one
SMILESCc1c(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)sc2ccccc12
InChIInChI=1S/C19H11Cl2F3OS/c1-10-14-4-2-3-5-17(14)26-18(10)16(25)9-15(19(22,23)24)11-6-12(20)8-13(21)7-11/h2-9H,1H3/b15-9-
InChIKeyQVVMKACRVJXEQL-DHDCSXOGSA-N
MW415.26 g/mol
LogP7.35
Rot. Bonds3

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

(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one (PubChem CID 71042648) has the molecular formula C19H11Cl2F3OS and a molecular weight of 415.26 g/mol. Its IUPAC name is (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one
PubChem CID71042648
Molecular FormulaC19H11Cl2F3OS
Molecular Weight415.26 g/mol
Exact Mass413.99
IUPAC Name(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one
SMILESCc1c(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)sc2ccccc12
InChIInChI=1S/C19H11Cl2F3OS/c1-10-14-4-2-3-5-17(14)26-18(10)16(25)9-15(19(22,23)24)11-6-12(20)8-13(21)7-11/h2-9H,1H3/b15-9-
InChIKeyQVVMKACRVJXEQL-DHDCSXOGSA-N
XLogP7.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.26
LogP ≤ 57.35
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

(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 71042650
methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 71042696
N'-(3-chlorobenzoyl)-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9086688
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
CID 68519479
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012
4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 130352601
chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
CID 131737199
1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
CID 132576567
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 140638811
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 51278880

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one?
The IUPAC name of (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one (CID 71042648) is (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one is Cc1c(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)sc2ccccc12.
What is the InChIKey of (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one?
The InChIKey is QVVMKACRVJXEQL-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H11Cl2F3OS/c1-10-14-4-2-3-5-17(14)26-18(10)16(25)9-15(19(22,23)24)11-6-12(20)8-13(21)7-11/h2-9H,1H3/b15-9-.
What are the key properties of (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one?
(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one has a molecular weight of 415.26 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one is sourced from PubChem (CID 71042648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).