3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane

C14H21F3O — CID 143342672

IUPAC3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane
SMILESCC.CCC1=CCC(OC(F)(F)F)=CC(CC)=C1
InChIInChI=1S/C12H15F3O.C2H6/c1-3-9-5-6-11(16-12(13,14)15)8-10(4-2)7-9;1-2/h5,7-8H,3-4,6H2,1-2H3;1-2H3
InChIKeyBSCUFCOKLZQDTK-UHFFFAOYSA-N
MW262.31 g/mol
LogP5.51
Rot. Bonds3

About 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane

3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane (PubChem CID 143342672) has the molecular formula C14H21F3O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane
PubChem CID143342672
Molecular FormulaC14H21F3O
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Name3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane
SMILESCC.CCC1=CCC(OC(F)(F)F)=CC(CC)=C1
InChIInChI=1S/C12H15F3O.C2H6/c1-3-9-5-6-11(16-12(13,14)15)8-10(4-2)7-9;1-2/h5,7-8H,3-4,6H2,1-2H3;1-2H3
InChIKeyBSCUFCOKLZQDTK-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.31
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
2-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 121446234
3-Ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123150496
2-Methoxy-4-(trifluoromethyl)hexa-2,4-diene
CID 123181980
3-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123737460
4-Methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 126745139
(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene
CID 126745211
1-(Difluoromethoxy)-3-methylcyclohexa-1,3-diene
CID 134437831
4-Propyl-2-(trifluoromethyl)oxepine
CID 135172323
(2E,4Z)-7,7,7-trifluoro-2-methoxy-4,6,6-trimethylhepta-2,4-diene
CID 138509505
1-Methyl-6-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 141850018
(4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4-diene
CID 141893661

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane?
The IUPAC name of 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane (CID 143342672) is 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane.
What is the SMILES notation for 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane?
The canonical SMILES for 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane is CC.CCC1=CCC(OC(F)(F)F)=CC(CC)=C1.
What is the InChIKey of 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane?
The InChIKey is BSCUFCOKLZQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O.C2H6/c1-3-9-5-6-11(16-12(13,14)15)8-10(4-2)7-9;1-2/h5,7-8H,3-4,6H2,1-2H3;1-2H3.
What are the key properties of 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane?
3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane has a molecular weight of 262.31 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane is sourced from PubChem (CID 143342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).