1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3 — CID 89161594

IUPAC1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,5H,2,4,6H2,1H3
InChIKeyHTQSYIHMKGZSQB-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.61
Rot. Bonds1

About 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene

1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89161594) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89161594
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,5H,2,4,6H2,1H3
InChIKeyHTQSYIHMKGZSQB-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 89161594) is 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene is CCC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HTQSYIHMKGZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h3,5H,2,4,6H2,1H3.
What are the key properties of 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89161594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).