(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one

C10H6ClF3O2 — CID 7147433

IUPAC(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(F)cc1)C(F)(F)Cl
InChIInChI=1S/C10H6ClF3O2/c11-10(13,14)9(16)5-8(15)6-1-3-7(12)4-2-6/h1-5,15H/b8-5-
InChIKeyAOOUKPOAKPFHFR-YVMONPNESA-N
MW250.60 g/mol
LogP3.13
Rot. Bonds3

About (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one

(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one (PubChem CID 7147433) has the molecular formula C10H6ClF3O2 and a molecular weight of 250.60 g/mol. Its IUPAC name is (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
PubChem CID7147433
Molecular FormulaC10H6ClF3O2
Molecular Weight250.60 g/mol
Exact Mass250.00
IUPAC Name(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(F)cc1)C(F)(F)Cl
InChIInChI=1S/C10H6ClF3O2/c11-10(13,14)9(16)5-8(15)6-1-3-7(12)4-2-6/h1-5,15H/b8-5-
InChIKeyAOOUKPOAKPFHFR-YVMONPNESA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.60
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 10680827
(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 5333416
4,4,5,5-Tetrafluoro-3-hydroxy-1-phenyl-2-penten-1-one
CID 5655257
(Z)-4-(2,4-difluorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 56589584
(Z)-4-(2,6-difluorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 56663321
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
Cambridge id 5557383
CID 871908
(2Z,4Z)-1,6-bis(4-fluorophenyl)-3,4-dihydroxyhexa-2,4-diene-1,6-dione
CID 5470986
sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
CID 23708701
1,1,1-Trifluoro-2-hydroxy-4-phenyl-2-butene-4-one
CID 518882
4-(4-Methylphenyl)-1,1,1-trifluoro-4-hydroxy-3-butene-2-one
CID 12128511
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454

Frequently Asked Questions

What is the IUPAC name of (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one (CID 7147433) is (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one is O=C(/C=C(\O)c1ccc(F)cc1)C(F)(F)Cl.
What is the InChIKey of (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one?
The InChIKey is AOOUKPOAKPFHFR-YVMONPNESA-N. The full InChI is InChI=1S/C10H6ClF3O2/c11-10(13,14)9(16)5-8(15)6-1-3-7(12)4-2-6/h1-5,15H/b8-5-.
What are the key properties of (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one?
(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one has a molecular weight of 250.60 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 7147433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).