1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one

C12H14F4O — CID 11054051

IUPAC1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one
SMILESC=C=CC(F)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H14F4O/c1-2-8-11(13,12(14,15)16)10(17)9-6-4-3-5-7-9/h8-9H,1,3-7H2
InChIKeyPQRKGGYDGNEJHC-UHFFFAOYSA-N
MW250.23 g/mol
LogP3.75
Rot. Bonds3

About 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one

1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one (PubChem CID 11054051) has the molecular formula C12H14F4O and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one.

Molecular Properties

Compound Name1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one
PubChem CID11054051
Molecular FormulaC12H14F4O
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Name1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one
SMILESC=C=CC(F)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H14F4O/c1-2-8-11(13,12(14,15)16)10(17)9-6-4-3-5-7-9/h8-9H,1,3-7H2
InChIKeyPQRKGGYDGNEJHC-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one?
The IUPAC name of 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one (CID 11054051) is 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one.
What is the SMILES notation for 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one?
The canonical SMILES for 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one is C=C=CC(F)(C(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one?
The InChIKey is PQRKGGYDGNEJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O/c1-2-8-11(13,12(14,15)16)10(17)9-6-4-3-5-7-9/h8-9H,1,3-7H2.
What are the key properties of 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one?
1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one has a molecular weight of 250.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-fluoro-2-(trifluoromethyl)penta-3,4-dien-1-one is sourced from PubChem (CID 11054051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).