3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene

C9H11F3O — CID 123150496

IUPAC3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCC1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C9H11F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h4,6H,2-3,5H2,1H3
InChIKeyYUVCBROLMRJLGJ-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.54
Rot. Bonds2

About 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene

3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123150496) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123150496
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCC1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C9H11F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h4,6H,2-3,5H2,1H3
InChIKeyYUVCBROLMRJLGJ-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-Cyclohexadiene, 1-methoxy-3-methyl-
CID 12239936
1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
2-Chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137236
1-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
(5S)-5-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68330515
(6S)-6-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68348284
3-Fluoro-1-methoxy-6-methylcyclohexa-1,3-diene
CID 70225784
1-Methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70262540
4-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 70331713
6-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 77487276

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123150496) is 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is CCC1=CCCC(OC(F)(F)F)=C1.
What is the InChIKey of 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is YUVCBROLMRJLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 192.18 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123150496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).