(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

C18H11BrF6O — CID 87515366

IUPAC(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCc1cc(C(=O)/C=C(\c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C18H11BrF6O/c1-10-7-12(5-6-15(10)19)16(26)9-14(18(23,24)25)11-3-2-4-13(8-11)17(20,21)22/h2-9H,1H3/b14-9+
InChIKeyFULGUSXOVWRKKK-NTEUORMPSA-N
MW437.18 g/mol
LogP6.60
Rot. Bonds3

About (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 87515366) has the molecular formula C18H11BrF6O and a molecular weight of 437.18 g/mol. Its IUPAC name is (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID87515366
Molecular FormulaC18H11BrF6O
Molecular Weight437.18 g/mol
Exact Mass435.99
IUPAC Name(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCc1cc(C(=O)/C=C(\c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C18H11BrF6O/c1-10-7-12(5-6-15(10)19)16(26)9-14(18(23,24)25)11-3-2-4-13(8-11)17(20,21)22/h2-9H,1H3/b14-9+
InChIKeyFULGUSXOVWRKKK-NTEUORMPSA-N
XLogP6.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.18
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one with MolForge

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Related Compounds

(4-bromo-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970207
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
(Z)-3-amino-1,3-bis[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177472811
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6030994
3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4184992
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337913
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (CID 87515366) is (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is Cc1cc(C(=O)/C=C(\c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1Br.
What is the InChIKey of (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is FULGUSXOVWRKKK-NTEUORMPSA-N. The full InChI is InChI=1S/C18H11BrF6O/c1-10-7-12(5-6-15(10)19)16(26)9-14(18(23,24)25)11-3-2-4-13(8-11)17(20,21)22/h2-9H,1H3/b14-9+.
What are the key properties of (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 437.18 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 87515366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).