(Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one

C11H11F3O2 — CID 71067079

IUPAC(Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one
SMILESCO/C(=C\C(=O)C1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-16-10(11(12,13)14)7-9(15)8-5-3-2-4-6-8/h2-5,7-8H,6H2,1H3/b10-7-
InChIKeyKRZPXSMLBLQXTH-YFHOEESVSA-N
MW232.20 g/mol
LogP2.78
Rot. Bonds3

About (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one

(Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one (PubChem CID 71067079) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one
PubChem CID71067079
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name(Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one
SMILESCO/C(=C\C(=O)C1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-16-10(11(12,13)14)7-9(15)8-5-3-2-4-6-8/h2-5,7-8H,6H2,1H3/b10-7-
InChIKeyKRZPXSMLBLQXTH-YFHOEESVSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
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 (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one?
The IUPAC name of (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one (CID 71067079) is (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one.
What is the SMILES notation for (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one?
The canonical SMILES for (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one is CO/C(=C\C(=O)C1C=CC=CC1)C(F)(F)F.
What is the InChIKey of (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one?
The InChIKey is KRZPXSMLBLQXTH-YFHOEESVSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-16-10(11(12,13)14)7-9(15)8-5-3-2-4-6-8/h2-5,7-8H,6H2,1H3/b10-7-.
What are the key properties of (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one?
(Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one has a molecular weight of 232.20 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclohexa-2,4-dien-1-yl-4,4,4-trifluoro-3-methoxybut-2-en-1-one is sourced from PubChem (CID 71067079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).