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

C10H6ClF3O2 — CID 5333416

IUPAC(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H/b8-5-
InChIKeyRESLPNKXHQNERF-YVMONPNESA-N
MW250.60 g/mol
LogP3.37
Rot. Bonds2

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

(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 5333416) has the molecular formula C10H6ClF3O2 and a molecular weight of 250.60 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID5333416
Molecular FormulaC10H6ClF3O2
Molecular Weight250.60 g/mol
Exact Mass250.00
IUPAC Name(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H/b8-5-
InChIKeyRESLPNKXHQNERF-YVMONPNESA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.60
LogP ≤ 53.37
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

1-(4-Chlorophenyl)-2,2,2-trifluoroethanol
CID 260399
1-(4-Chlorophenyl)-3,3,3-trifluoropropan-1-ol
CID 61100888
(Z)-4-(3-chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 10513461
(Z)-4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 10800363
(2Z)-4-(4-chlorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
CID 5333427
4,4,5,5-Tetrafluoro-3-hydroxy-1-phenyl-2-penten-1-one
CID 5655257
(Z,Z)-1,6-Bis(4-chlorophenyl)-3,4-dihydroxy-2,4-hexadiene-1,6-dione
CID 5706297
(Z)-4-(2-chloro-6-fluoro-phenyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 59314588
1-(4-Chlorophenyl)-2,2-difluoroethan-1-ol
CID 11074258
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-ol
CID 11275842
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
(3Z)-4-(4-chlorophenyl)-4-hydroxybut-3-en-2-one
CID 5539360

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 5333416) is (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(/C=C(\O)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is RESLPNKXHQNERF-YVMONPNESA-N. The full InChI is InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H/b8-5-.
What are the key properties of (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 250.60 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 5333416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).