ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene

C13H19F3O — CID 143342885

IUPACethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
SMILESCC.CCC1=CC(OCC(F)(F)F)=CCC=C1
InChIInChI=1S/C11H13F3O.C2H6/c1-2-9-5-3-4-6-10(7-9)15-8-11(12,13)14;1-2/h3,5-7H,2,4,8H2,1H3;1-2H3
InChIKeyMDCYNZFSBLGKAR-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.77
Rot. Bonds3

About ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene

ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene (PubChem CID 143342885) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
PubChem CID143342885
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Nameethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
SMILESCC.CCC1=CC(OCC(F)(F)F)=CCC=C1
InChIInChI=1S/C11H13F3O.C2H6/c1-2-9-5-3-4-6-10(7-9)15-8-11(12,13)14;1-2/h3,5-7H,2,4,8H2,1H3;1-2H3
InChIKeyMDCYNZFSBLGKAR-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
2-[Difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene
CID 71110246
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
Lithium 1-ethoxy-3-(trifluoromethyl)benzene-2-ide
CID 88361979
1-Ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
CID 89020439
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
CID 89119646
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914
(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
(5E)-5-[(Z)-1-methoxybut-2-enylidene]-6-methylidene-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89785782
2-Ethoxy-1-fluorocyclohexa-1,3-diene
CID 89812511
2-Propoxy-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 90696568

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene (CID 143342885) is ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene is CC.CCC1=CC(OCC(F)(F)F)=CCC=C1.
What is the InChIKey of ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
The InChIKey is MDCYNZFSBLGKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.C2H6/c1-2-9-5-3-4-6-10(7-9)15-8-11(12,13)14;1-2/h3,5-7H,2,4,8H2,1H3;1-2H3.
What are the key properties of ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene has a molecular weight of 248.29 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-2-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143342885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).