1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane

C26H47F3O — CID 19026710

IUPAC1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane
SMILESCCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C26H47F3O/c1-2-3-4-5-6-7-11-21-30-25(26(27,28)29)16-12-13-22-17-19-24(20-18-22)23-14-9-8-10-15-23/h22-25H,2-21H2,1H3
InChIKeyVQFAPAZOBYRFHW-UHFFFAOYSA-N
MW432.66 g/mol
LogP9.24
Rot. Bonds14

About 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane

1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane (PubChem CID 19026710) has the molecular formula C26H47F3O and a molecular weight of 432.66 g/mol. Its IUPAC name is 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane
PubChem CID19026710
Molecular FormulaC26H47F3O
Molecular Weight432.66 g/mol
Exact Mass432.36
IUPAC Name1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane
SMILESCCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C26H47F3O/c1-2-3-4-5-6-7-11-21-30-25(26(27,28)29)16-12-13-22-17-19-24(20-18-22)23-14-9-8-10-15-23/h22-25H,2-21H2,1H3
InChIKeyVQFAPAZOBYRFHW-UHFFFAOYSA-N
XLogP9.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 59.24
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-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane?
The IUPAC name of 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane (CID 19026710) is 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane is CCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane?
The InChIKey is VQFAPAZOBYRFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47F3O/c1-2-3-4-5-6-7-11-21-30-25(26(27,28)29)16-12-13-22-17-19-24(20-18-22)23-14-9-8-10-15-23/h22-25H,2-21H2,1H3.
What are the key properties of 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane?
1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane has a molecular weight of 432.66 g/mol, XLogP of 9.24, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(5,5,5-trifluoro-4-nonoxypentyl)cyclohexane is sourced from PubChem (CID 19026710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).