1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one

C11H12F6O — CID 177313013

IUPAC1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
SMILESO=C(C=C(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H12F6O/c12-10(13,14)9(11(15,16)17)6-8(18)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyPFXOPUSRVNQGSF-UHFFFAOYSA-N
MW274.20 g/mol
LogP4.19
Rot. Bonds2

About 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one

1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one (PubChem CID 177313013) has the molecular formula C11H12F6O and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
PubChem CID177313013
Molecular FormulaC11H12F6O
Molecular Weight274.20 g/mol
Exact Mass274.08
IUPAC Name1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
SMILESO=C(C=C(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H12F6O/c12-10(13,14)9(11(15,16)17)6-8(18)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyPFXOPUSRVNQGSF-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 54.19
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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Related Compounds

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium
CID 171762262
1-cyclopentyl-2,2,2-trifluoroethanone
CID 15002815
2-cyclopentyl-2-oxoacetaldehyde
CID 21413208
(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one
CID 68500150
1-cyclohexyl-3-hydroxyprop-2-en-1-one
CID 76951494
ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
CID 15002816
cyclohexanecarbonyl fluoride
CID 11159344
4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid
CID 15669
1-cycloheptyl-3,3,3-trifluoropropan-1-one
CID 82932563
[1-cyclohexyl-2-(trifluoromethoxy)ethenyl]cyclohexane
CID 174691238
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium
CID 171762223

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
The IUPAC name of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one (CID 177313013) is 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one.
What is the SMILES notation for 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
The canonical SMILES for 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one is O=C(C=C(C(F)(F)F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
The InChIKey is PFXOPUSRVNQGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O/c12-10(13,14)9(11(15,16)17)6-8(18)7-4-2-1-3-5-7/h6-7H,1-5H2.
What are the key properties of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one?
1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one has a molecular weight of 274.20 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one is sourced from PubChem (CID 177313013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).