1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one

C17H12BrCl2F3OS — CID 89444584

IUPAC1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one
SMILESCc1cc(C(=O)CC(S)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C17H12BrCl2F3OS/c1-9-4-10(2-3-14(9)18)15(24)8-16(25,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,25H,8H2,1H3
InChIKeyFWTUEFIPNIBFFD-UHFFFAOYSA-N
MW472.15 g/mol
LogP7.02
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one

1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one (PubChem CID 89444584) has the molecular formula C17H12BrCl2F3OS and a molecular weight of 472.15 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one
PubChem CID89444584
Molecular FormulaC17H12BrCl2F3OS
Molecular Weight472.15 g/mol
Exact Mass469.91
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one
SMILESCc1cc(C(=O)CC(S)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C17H12BrCl2F3OS/c1-9-4-10(2-3-14(9)18)15(24)8-16(25,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,25H,8H2,1H3
InChIKeyFWTUEFIPNIBFFD-UHFFFAOYSA-N
XLogP7.02
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.15
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide
CID 89444270
3-benzylsulfanyl-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one
CID 89444802
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one
CID 87552341
cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
CID 164702634
lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
CID 157249126
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one
CID 167432310
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122213441
1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 86642185
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 123769444
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one (CID 89444584) is 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one is Cc1cc(C(=O)CC(S)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one?
The InChIKey is FWTUEFIPNIBFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2F3OS/c1-9-4-10(2-3-14(9)18)15(24)8-16(25,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,25H,8H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one?
1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one has a molecular weight of 472.15 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one is sourced from PubChem (CID 89444584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).