1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one

C13H20F2O2 — CID 106652310

IUPAC1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)C1=CCCCCCC1
InChIInChI=1S/C13H20F2O2/c14-13(15)10-17-9-8-12(16)11-6-4-2-1-3-5-7-11/h6,13H,1-5,7-10H2
InChIKeyIPVXVSLGGSTDSL-UHFFFAOYSA-N
MW246.30 g/mol
LogP3.51
Rot. Bonds6

About 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one

1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 106652310) has the molecular formula C13H20F2O2 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID106652310
Molecular FormulaC13H20F2O2
Molecular Weight246.30 g/mol
Exact Mass246.14
IUPAC Name1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)C1=CCCCCCC1
InChIInChI=1S/C13H20F2O2/c14-13(15)10-17-9-8-12(16)11-6-4-2-1-3-5-7-11/h6,13H,1-5,7-10H2
InChIKeyIPVXVSLGGSTDSL-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 53.51
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

2,3,5-Trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 162201425
2,3,5-Trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
CID 162251941
(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one
CID 163836093
2-[8-(2,2,2-Trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 172695538
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclohex-2-en-1-one
CID 65171639
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclopent-2-en-1-one
CID 65174981
1-(5-Fluorocyclohepten-1-yl)-3-propoxypropan-1-one
CID 102310474
1-(Cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206642
1-(Cyclohexen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206643
1-(Cyclohexen-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206645
1-(Cyclopenten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206646
1-(Cyclopenten-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206647

Frequently Asked Questions

What is the IUPAC name of 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 106652310) is 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)C1=CCCCCCC1.
What is the InChIKey of 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is IPVXVSLGGSTDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O2/c14-13(15)10-17-9-8-12(16)11-6-4-2-1-3-5-7-11/h6,13H,1-5,7-10H2.
What are the key properties of 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 246.30 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 106652310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).