(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C10H5BrClF3O2 — CID 135205884

IUPAC(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C10H5BrClF3O2/c11-7-3-5(12)1-2-6(7)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-
InChIKeyUVCXJZCGGHLVNC-YWEYNIOJSA-N
MW329.50 g/mol
LogP4.13
Rot. Bonds2

About (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 135205884) has the molecular formula C10H5BrClF3O2 and a molecular weight of 329.50 g/mol. Its IUPAC name is (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID135205884
Molecular FormulaC10H5BrClF3O2
Molecular Weight329.50 g/mol
Exact Mass327.91
IUPAC Name(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C10H5BrClF3O2/c11-7-3-5(12)1-2-6(7)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-
InChIKeyUVCXJZCGGHLVNC-YWEYNIOJSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 22400699
1-(2-bromo-4-chlorophenyl)-2-chloroethanone
CID 103693977
1-(2-bromo-4-chlorophenyl)-2-hydroxyethanone
CID 157216536
(2-bromo-4-chlorophenyl)-(2-fluorophenyl)methanone
CID 107996260
(2-bromo-4-chlorophenyl)-(3,5-difluorophenyl)methanone
CID 107996333
(2-bromo-4-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methanone
CID 114024411
2-bromoterephthalic acid;4-chlorophthalic acid
CID 70572370
(4-bromo-5-chloro-2-fluorophenyl)-(2-bromo-4-chlorophenyl)methanone
CID 107987246
2-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839346
1-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 114025529
(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one
CID 177486679
1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
CID 146015296

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 135205884) is (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(/C=C(\O)c1ccc(Cl)cc1Br)C(F)(F)F.
What is the InChIKey of (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is UVCXJZCGGHLVNC-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H5BrClF3O2/c11-7-3-5(12)1-2-6(7)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-.
What are the key properties of (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 329.50 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 135205884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).