3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene

C10H11F3O — CID 143595015

IUPAC3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCCC1=CC=CCC=C1OC(F)(F)F
InChIInChI=1S/C10H11F3O/c1-2-8-6-4-3-5-7-9(8)14-10(11,12)13/h3-4,6-7H,2,5H2,1H3
InChIKeyIMBYXXQMRPQFPD-UHFFFAOYSA-N
MW204.19 g/mol
LogP3.70
Rot. Bonds2

About 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene

3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene (PubChem CID 143595015) has the molecular formula C10H11F3O and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
PubChem CID143595015
Molecular FormulaC10H11F3O
Molecular Weight204.19 g/mol
Exact Mass204.08
IUPAC Name3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCCC1=CC=CCC=C1OC(F)(F)F
InChIInChI=1S/C10H11F3O/c1-2-8-6-4-3-5-7-9(8)14-10(11,12)13/h3-4,6-7H,2,5H2,1H3
InChIKeyIMBYXXQMRPQFPD-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 53.70
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-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
Carbanide;1,3-dimethyl-5-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592186
Carbanide;2,4-dimethyl-1-(trifluoromethoxy)benzene-5-ide;tungsten(2+)
CID 59592335
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
(5S)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68305761
3-Fluoro-7-methyl-4-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 68394242
(5R)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70216832
5-Ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 70273700
(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70326594
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
2-(3-Methylcyclohexa-1,3-dien-1-yl)oxy-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 71233033

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene (CID 143595015) is 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene is CCC1=CC=CCC=C1OC(F)(F)F.
What is the InChIKey of 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The InChIKey is IMBYXXQMRPQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O/c1-2-8-6-4-3-5-7-9(8)14-10(11,12)13/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene has a molecular weight of 204.19 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143595015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).