(E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one

C10H6F4O — CID 10465953

IUPAC(E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one
SMILESO=C(/C=C/c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H6F4O/c11-8-4-1-7(2-5-8)3-6-9(15)10(12,13)14/h1-6H/b6-3+
InChIKeyXIPCNHGCKOIUGA-ZZXKWVIFSA-N
MW218.15 g/mol
LogP2.97
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one

(E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one (PubChem CID 10465953) has the molecular formula C10H6F4O and a molecular weight of 218.15 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one
PubChem CID10465953
Molecular FormulaC10H6F4O
Molecular Weight218.15 g/mol
Exact Mass218.04
IUPAC Name(E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one
SMILESO=C(/C=C/c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H6F4O/c11-8-4-1-7(2-5-8)3-6-9(15)10(12,13)14/h1-6H/b6-3+
InChIKeyXIPCNHGCKOIUGA-ZZXKWVIFSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one (CID 10465953) is (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one is O=C(/C=C/c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one?
The InChIKey is XIPCNHGCKOIUGA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H6F4O/c11-8-4-1-7(2-5-8)3-6-9(15)10(12,13)14/h1-6H/b6-3+.
What are the key properties of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one?
(E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one has a molecular weight of 218.15 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(4-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 10465953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).