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

C24H43F3O — CID 19026510

IUPAC1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C24H43F3O/c1-2-3-4-5-6-7-8-19-28-23-15-13-22(14-16-23)21-11-9-20(10-12-21)17-18-24(25,26)27/h20-23H,2-19H2,1H3
InChIKeyXAPBNLDMIGBUNL-UHFFFAOYSA-N
MW404.60 g/mol
LogP8.46
Rot. Bonds12

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

1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (PubChem CID 19026510) has the molecular formula C24H43F3O and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
PubChem CID19026510
Molecular FormulaC24H43F3O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C24H43F3O/c1-2-3-4-5-6-7-8-19-28-23-15-13-22(14-16-23)21-11-9-20(10-12-21)17-18-24(25,26)27/h20-23H,2-19H2,1H3
InChIKeyXAPBNLDMIGBUNL-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 58.46
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-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (CID 19026510) is 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is CCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The InChIKey is XAPBNLDMIGBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F3O/c1-2-3-4-5-6-7-8-19-28-23-15-13-22(14-16-23)21-11-9-20(10-12-21)17-18-24(25,26)27/h20-23H,2-19H2,1H3.
What are the key properties of 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane has a molecular weight of 404.60 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).