7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene

C14H21F3O — CID 162592379

IUPAC7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene
SMILESCCC1CC=C(OC(F)(F)F)CC=CC1C(C)C
InChIInChI=1S/C14H21F3O/c1-4-11-8-9-12(18-14(15,16)17)6-5-7-13(11)10(2)3/h5,7,9-11,13H,4,6,8H2,1-3H3
InChIKeyKMJPQHJZUCMGQP-UHFFFAOYSA-N
MW262.31 g/mol
LogP5.06
Rot. Bonds3

About 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene

7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene (PubChem CID 162592379) has the molecular formula C14H21F3O and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene.

Molecular Properties

Compound Name7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene
PubChem CID162592379
Molecular FormulaC14H21F3O
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Name7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene
SMILESCCC1CC=C(OC(F)(F)F)CC=CC1C(C)C
InChIInChI=1S/C14H21F3O/c1-4-11-8-9-12(18-14(15,16)17)6-5-7-13(11)10(2)3/h5,7,9-11,13H,4,6,8H2,1-3H3
InChIKeyKMJPQHJZUCMGQP-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.31
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-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 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene?
The IUPAC name of 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene (CID 162592379) is 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene.
What is the SMILES notation for 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene?
The canonical SMILES for 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene is CCC1CC=C(OC(F)(F)F)CC=CC1C(C)C.
What is the InChIKey of 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene?
The InChIKey is KMJPQHJZUCMGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O/c1-4-11-8-9-12(18-14(15,16)17)6-5-7-13(11)10(2)3/h5,7,9-11,13H,4,6,8H2,1-3H3.
What are the key properties of 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene?
7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene has a molecular weight of 262.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-propan-2-yl-2-(trifluoromethoxy)cycloocta-1,4-diene is sourced from PubChem (CID 162592379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).