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

C10H5F5O2 — CID 22400699

IUPAC(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C10H5F5O2/c11-5-1-2-6(7(12)3-5)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-
InChIKeyLNROTIXAYNCYHP-YWEYNIOJSA-N
MW252.14 g/mol
LogP3.00
Rot. Bonds2

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

(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 22400699) has the molecular formula C10H5F5O2 and a molecular weight of 252.14 g/mol. Its IUPAC name is (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID22400699
Molecular FormulaC10H5F5O2
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Name(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C10H5F5O2/c11-5-1-2-6(7(12)3-5)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-
InChIKeyLNROTIXAYNCYHP-YWEYNIOJSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 53.00
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

2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
CID 18700465
2,4-difluorobenzoyl bromide
CID 87349807
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
2,4-difluorobenzamide;dihydrochloride
CID 22032026
(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
CID 166086953
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2,4-difluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 8896585

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 22400699) is (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(/C=C(\O)c1ccc(F)cc1F)C(F)(F)F.
What is the InChIKey of (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is LNROTIXAYNCYHP-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H5F5O2/c11-5-1-2-6(7(12)3-5)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-.
What are the key properties of (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 252.14 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 22400699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).