(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one

C17H12BrF3O — CID 86685853

IUPAC(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/c2ccc(Br)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H12BrF3O/c1-11-2-4-13(5-3-11)16(22)10-15(17(19,20)21)12-6-8-14(18)9-7-12/h2-10H,1H3/b15-10-
InChIKeyLQAPAKXRLOYXLA-GDNBJRDFSA-N
MW369.18 g/mol
LogP5.59
Rot. Bonds3

About (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one

(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 86685853) has the molecular formula C17H12BrF3O and a molecular weight of 369.18 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
PubChem CID86685853
Molecular FormulaC17H12BrF3O
Molecular Weight369.18 g/mol
Exact Mass368.00
IUPAC Name(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/c2ccc(Br)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H12BrF3O/c1-11-2-4-13(5-3-11)16(22)10-15(17(19,20)21)12-6-8-14(18)9-7-12/h2-10H,1H3/b15-10-
InChIKeyLQAPAKXRLOYXLA-GDNBJRDFSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.18
LogP ≤ 55.59
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
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
CID 11237338
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one
CID 154635070
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 87515366

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one (CID 86685853) is (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one is Cc1ccc(C(=O)/C=C(/c2ccc(Br)cc2)C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is LQAPAKXRLOYXLA-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12BrF3O/c1-11-2-4-13(5-3-11)16(22)10-15(17(19,20)21)12-6-8-14(18)9-7-12/h2-10H,1H3/b15-10-.
What are the key properties of (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 369.18 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 86685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).