2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone

C9H11F3O — CID 5324058

IUPAC2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone
SMILESCC1=C(C(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H11F3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h2-5H2,1H3
InChIKeyAZBLSJBYIREHKA-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.01
Rot. Bonds1

About 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone

2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone (PubChem CID 5324058) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone
PubChem CID5324058
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone
SMILESCC1=C(C(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H11F3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h2-5H2,1H3
InChIKeyAZBLSJBYIREHKA-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone (CID 5324058) is 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone is CC1=C(C(=O)C(F)(F)F)CCCC1.
What is the InChIKey of 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone?
The InChIKey is AZBLSJBYIREHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone?
2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone has a molecular weight of 192.18 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-methylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 5324058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).