1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane

C23H41F3O — CID 19026591

IUPAC1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H41F3O/c1-2-3-4-5-6-7-18-27-22-14-12-21(13-15-22)20-10-8-19(9-11-20)16-17-23(24,25)26/h19-22H,2-18H2,1H3
InChIKeyKEMAMSLUDAECNB-UHFFFAOYSA-N
MW390.57 g/mol
LogP8.07
Rot. Bonds11

About 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane

1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (PubChem CID 19026591) has the molecular formula C23H41F3O and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
PubChem CID19026591
Molecular FormulaC23H41F3O
Molecular Weight390.57 g/mol
Exact Mass390.31
IUPAC Name1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C23H41F3O/c1-2-3-4-5-6-7-18-27-22-14-12-21(13-15-22)20-10-8-19(9-11-20)16-17-23(24,25)26/h19-22H,2-18H2,1H3
InChIKeyKEMAMSLUDAECNB-UHFFFAOYSA-N
XLogP8.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (CID 19026591) is 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is CCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The InChIKey is KEMAMSLUDAECNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F3O/c1-2-3-4-5-6-7-18-27-22-14-12-21(13-15-22)20-10-8-19(9-11-20)16-17-23(24,25)26/h19-22H,2-18H2,1H3.
What are the key properties of 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane has a molecular weight of 390.57 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).