1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

C17H10BrCl2F3O — CID 86648068

IUPAC1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESCc1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H10BrCl2F3O/c1-9-2-3-10(6-15(9)18)16(24)8-14(17(21,22)23)11-4-12(19)7-13(20)5-11/h2-8H,1H3
InChIKeyZLIIVFPAMKRROU-UHFFFAOYSA-N
MW438.07 g/mol
LogP6.89
Rot. Bonds3

About 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (PubChem CID 86648068) has the molecular formula C17H10BrCl2F3O and a molecular weight of 438.07 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
PubChem CID86648068
Molecular FormulaC17H10BrCl2F3O
Molecular Weight438.07 g/mol
Exact Mass435.92
IUPAC Name1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESCc1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H10BrCl2F3O/c1-9-2-3-10(6-15(9)18)16(24)8-14(17(21,22)23)11-4-12(19)7-13(20)5-11/h2-8H,1H3
InChIKeyZLIIVFPAMKRROU-UHFFFAOYSA-N
XLogP6.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.07
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
(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
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
CID 167454649
1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 86694673
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 87515366
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one
CID 71042648
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
1-(4-bromo-3-methylphenyl)-3-[di(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-1-one
CID 68515894

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (CID 86648068) is 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is Cc1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is ZLIIVFPAMKRROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2F3O/c1-9-2-3-10(6-15(9)18)16(24)8-14(17(21,22)23)11-4-12(19)7-13(20)5-11/h2-8H,1H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 438.07 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 86648068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).