5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene

C9H11F3O — CID 143188052

IUPAC5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCC1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C9H11F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h3,5-7H,2,4H2,1H3
InChIKeyNXWSEFRPECOJEQ-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.39
Rot. Bonds2

About 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene

5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 143188052) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID143188052
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCC1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C9H11F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h3,5-7H,2,4H2,1H3
InChIKeyNXWSEFRPECOJEQ-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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 143188052) is 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is CCC1C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is NXWSEFRPECOJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h3,5-7H,2,4H2,1H3.
What are the key properties of 5-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
5-ethyl-2-(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-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 143188052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).