1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene

C10H9F3O — CID 91518121

IUPAC1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene
SMILESCCC1=C=CC=C(OC(F)(F)F)C=C1
InChIInChI=1S/C10H9F3O/c1-2-8-4-3-5-9(7-6-8)14-10(11,12)13/h3,5-7H,2H2,1H3
InChIKeyWANBNMGLSXCKLT-UHFFFAOYSA-N
MW202.17 g/mol
LogP3.47
Rot. Bonds2

About 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene

1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene (PubChem CID 91518121) has the molecular formula C10H9F3O and a molecular weight of 202.17 g/mol. Its IUPAC name is 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene
PubChem CID91518121
Molecular FormulaC10H9F3O
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Name1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene
SMILESCCC1=C=CC=C(OC(F)(F)F)C=C1
InChIInChI=1S/C10H9F3O/c1-2-8-4-3-5-9(7-6-8)14-10(11,12)13/h3,5-7H,2H2,1H3
InChIKeyWANBNMGLSXCKLT-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
2-(1,2,2-Trifluoroethenoxy)cyclohexa-1,3-diene
CID 18990478
1-Propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 19028649
1-Methyl-4-(trifluoromethoxy)benzene-3,5-diide;undecakis(yttrium)
CID 20579981
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
Lithium 1-methoxy-4-(trifluoromethyl)benzene-5-ide
CID 57533427
Carbanide;1,3-dimethyl-5-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592186
Carbanide;2-fluoro-1,5-dimethyl-3-(trifluoromethoxy)benzene-4-ide;tungsten(2+)
CID 59592243
Carbanide;2,4-dimethyl-1-(trifluoromethoxy)benzene-5-ide;tungsten(2+)
CID 59592335
Carbanide;1-fluoro-3,5-dimethyl-2-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592343
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
(5S)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68305761

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene?
The IUPAC name of 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene (CID 91518121) is 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene is CCC1=C=CC=C(OC(F)(F)F)C=C1.
What is the InChIKey of 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene?
The InChIKey is WANBNMGLSXCKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O/c1-2-8-4-3-5-9(7-6-8)14-10(11,12)13/h3,5-7H,2H2,1H3.
What are the key properties of 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene?
1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene has a molecular weight of 202.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 91518121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).