2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C16H23F3O — CID 56611013

IUPAC2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C16H23F3O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-11-16(17,18)19/h7-9,12-13,15H,2-6,10-11H2,1H3
InChIKeyWUWTWEAXHQKHFD-UHFFFAOYSA-N
MW288.35 g/mol
LogP5.04
Rot. Bonds4

About 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56611013) has the molecular formula C16H23F3O and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56611013
Molecular FormulaC16H23F3O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C16H23F3O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-11-16(17,18)19/h7-9,12-13,15H,2-6,10-11H2,1H3
InChIKeyWUWTWEAXHQKHFD-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56611013) is 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is WUWTWEAXHQKHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-11-16(17,18)19/h7-9,12-13,15H,2-6,10-11H2,1H3.
What are the key properties of 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 288.35 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56611013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).