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

C10H6ClF3O2 — CID 781837

IUPAC4-(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
InChIKeyRESLPNKXHQNERF-UHFFFAOYSA-N
MW250.60 g/mol
LogP3.37
Rot. Bonds2

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

4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 781837) has the molecular formula C10H6ClF3O2 and a molecular weight of 250.60 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID781837
Molecular FormulaC10H6ClF3O2
Molecular Weight250.60 g/mol
Exact Mass250.00
IUPAC Name4-(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
InChIKeyRESLPNKXHQNERF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 781837) is 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for 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 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is RESLPNKXHQNERF-UHFFFAOYSA-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.
What are the key properties of 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
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 4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 781837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).