1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene

C13H18F2O2 — CID 162558147

IUPAC1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene
SMILESC=CC1CC=CC(OCCOC)=C1C(C)(F)F
InChIInChI=1S/C13H18F2O2/c1-4-10-6-5-7-11(17-9-8-16-3)12(10)13(2,14)15/h4-5,7,10H,1,6,8-9H2,2-3H3
InChIKeyONUNIWZBIOCLKN-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.32
Rot. Bonds6

About 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene

1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene (PubChem CID 162558147) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene
PubChem CID162558147
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene
SMILESC=CC1CC=CC(OCCOC)=C1C(C)(F)F
InChIInChI=1S/C13H18F2O2/c1-4-10-6-5-7-11(17-9-8-16-3)12(10)13(2,14)15/h4-5,7,10H,1,6,8-9H2,2-3H3
InChIKeyONUNIWZBIOCLKN-UHFFFAOYSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 19028649
(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
CID 88267604
6-[(1Z,5Z,7Z)-9-fluoro-7-methyl-3-methylidenedeca-1,5,7-trienyl]-3,5-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 89259496
8-Methyl-1-propan-2-yl-4-(2,2,2-trifluoroethoxy)cycloocta-1,3,5-triene
CID 91033486
[2-Methyl-6-methylidene-4-(2,2,2-trifluoroethoxy)octa-2,4-dienyl]cyclopropane
CID 91103722
4-(2,2-Difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene
CID 91198045
4-(2,2-Difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
CID 91552862
5-Methoxy-8-methyl-1-propan-2-yl-3-(trifluoromethyl)cycloocta-1,3,5-triene
CID 123844485
4-[(E)-4-cyclopentylbut-3-enoxy]-2-(trifluoromethyl)cyclohepta-1,3,5-triene;ethane;(E)-1-methoxyprop-1-ene
CID 141905579
1-Ethyl-3-(1,1,2,2-tetrafluoro-2-methoxyethoxy)cyclohexa-1,3-diene
CID 143346098
6-[2-(1,1-Difluoroethoxy)ethoxy]-1,5-dimethylcyclohexa-1,3-diene
CID 144130385
3-ethenyl-6-[[(2Z,4E)-1-ethoxy-3,4-difluorohexa-2,4-dien-2-yl]oxymethyl]cyclohexene
CID 144367599

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene (CID 162558147) is 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene is C=CC1CC=CC(OCCOC)=C1C(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene?
The InChIKey is ONUNIWZBIOCLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2/c1-4-10-6-5-7-11(17-9-8-16-3)12(10)13(2,14)15/h4-5,7,10H,1,6,8-9H2,2-3H3.
What are the key properties of 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene?
1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene has a molecular weight of 244.28 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-6-ethenyl-2-(2-methoxyethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 162558147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).