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

C9H11F3 — CID 89270543

IUPAC5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H11F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,5-7H,2,4H2,1H3
InChIKeyQZCFIJHDKKNABY-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.46
Rot. Bonds1

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

5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89270543) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89270543
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H11F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,5-7H,2,4H2,1H3
InChIKeyQZCFIJHDKKNABY-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 89270543) is 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene is CCC1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is QZCFIJHDKKNABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,5-7H,2,4H2,1H3.
What are the key properties of 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89270543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).