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

C11H16F2O2 — CID 103206642

IUPAC1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)C1=CCCCC1
InChIInChI=1S/C11H16F2O2/c12-11(13)8-15-7-6-10(14)9-4-2-1-3-5-9/h4,11H,1-3,5-8H2
InChIKeyPMYOXCWKAOXIPW-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.73
Rot. Bonds6

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

1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103206642) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103206642
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)C1=CCCCC1
InChIInChI=1S/C11H16F2O2/c12-11(13)8-15-7-6-10(14)9-4-2-1-3-5-9/h4,11H,1-3,5-8H2
InChIKeyPMYOXCWKAOXIPW-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.73
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-Hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one
CID 10634406
2,3,5-Trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 129252021
2,3,5-Trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
CID 129252040
2-[8-(2,2-Difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 147033652
2-[10-(2,2-Difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 159089093
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
Ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate
CID 163765041
(Z,3E)-3-ethylidene-7,7,7-trifluoro-1-(oxolan-2-yl)hept-4-en-2-one
CID 163836093
1-Methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one
CID 166967506
2-[8-(2,2,2-Trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 172695538
3-[5-Oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate
CID 174707112

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103206642) is 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is PMYOXCWKAOXIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c12-11(13)8-15-7-6-10(14)9-4-2-1-3-5-9/h4,11H,1-3,5-8H2.
What are the key properties of 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 218.24 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103206642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).