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

C9H11F3O — CID 123769168

IUPAC5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCC1C=CC=C(OC(F)(F)F)C1
InChIInChI=1S/C9H11F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h3-5,7H,2,6H2,1H3
InChIKeyWSWMMBATQPZTDG-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.39
Rot. Bonds2

About 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene

5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123769168) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123769168
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCC1C=CC=C(OC(F)(F)F)C1
InChIInChI=1S/C9H11F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h3-5,7H,2,6H2,1H3
InChIKeyWSWMMBATQPZTDG-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
1-Methoxy-4-(trifluoromethyl)cyclohexene
CID 60006520
(5R)-2-fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 66580607
(5S)-5-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68330515
(6S)-6-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68348284
1-Methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70262540
6-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 77487276
1-Methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89192273
5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89245166
(6R)-1-(difluoromethoxy)-6-methylcyclohexa-1,3-diene
CID 89339975
1-Propan-2-yl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 91084115
2-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 121446234

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123769168) is 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is CCC1C=CC=C(OC(F)(F)F)C1.
What is the InChIKey of 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is WSWMMBATQPZTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h3-5,7H,2,6H2,1H3.
What are the key properties of 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 192.18 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123769168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).