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

C18H25F3O — CID 56631849

IUPAC2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C18H25F3O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)22-13-18(19,20)21/h7,9-11,14,17H,2-6,8,12-13H2,1H3
InChIKeyRLKGCAPBVDUGGZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.74
Rot. Bonds6

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

2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56631849) has the molecular formula C18H25F3O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56631849
Molecular FormulaC18H25F3O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C18H25F3O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)22-13-18(19,20)21/h7,9-11,14,17H,2-6,8,12-13H2,1H3
InChIKeyRLKGCAPBVDUGGZ-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56631849) is 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is RLKGCAPBVDUGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)22-13-18(19,20)21/h7,9-11,14,17H,2-6,8,12-13H2,1H3.
What are the key properties of 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 314.39 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56631849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).