3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one

C11H15F3O2 — CID 65171639

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCCOCC(F)(F)F)CCC1
InChIInChI=1S/C11H15F3O2/c12-11(13,14)8-16-6-2-4-9-3-1-5-10(15)7-9/h7H,1-6,8H2
InChIKeyGWQUGAYFAXTFPO-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.02
Rot. Bonds5

About 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one

3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one (PubChem CID 65171639) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
PubChem CID65171639
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCCOCC(F)(F)F)CCC1
InChIInChI=1S/C11H15F3O2/c12-11(13,14)8-16-6-2-4-9-3-1-5-10(15)7-9/h7H,1-6,8H2
InChIKeyGWQUGAYFAXTFPO-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopenten-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 114153943
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 55261850
2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208621
2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
CID 65393991
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid
CID 158212915
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 103874951
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336995
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380970

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one (CID 65171639) is 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one is O=C1C=C(CCCOCC(F)(F)F)CCC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
The InChIKey is GWQUGAYFAXTFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c12-11(13,14)8-16-6-2-4-9-3-1-5-10(15)7-9/h7H,1-6,8H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one?
3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one has a molecular weight of 236.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one is sourced from PubChem (CID 65171639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).