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

C10H5Cl2F3O2 — CID 7147483

IUPAC(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O2/c11-6-2-1-5(3-7(6)12)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-
InChIKeySAJWOQIRWDEJJF-YWEYNIOJSA-N
MW285.05 g/mol
LogP4.02
Rot. Bonds2

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

(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 7147483) has the molecular formula C10H5Cl2F3O2 and a molecular weight of 285.05 g/mol. Its IUPAC name is (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID7147483
Molecular FormulaC10H5Cl2F3O2
Molecular Weight285.05 g/mol
Exact Mass283.96
IUPAC Name(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O2/c11-6-2-1-5(3-7(6)12)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-
InChIKeySAJWOQIRWDEJJF-YWEYNIOJSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 54.02
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-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 25258346
3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
CID 57367550
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
CID 68875342
CID 68875342
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929
(Z)-4-(2-bromo-4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 135205884
1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 67427586
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 7147483) is (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(/C=C(\O)c1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is SAJWOQIRWDEJJF-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H5Cl2F3O2/c11-6-2-1-5(3-7(6)12)8(16)4-9(17)10(13,14)15/h1-4,16H/b8-4-.
What are the key properties of (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 285.05 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 7147483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).