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

C25H45F3O — CID 19026635

IUPAC1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane
SMILESCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C25H45F3O/c1-2-3-4-5-6-10-20-29-24(25(26,27)28)15-11-12-21-16-18-23(19-17-21)22-13-8-7-9-14-22/h21-24H,2-20H2,1H3
InChIKeyFTNUNBUGIQBPAP-UHFFFAOYSA-N
MW418.63 g/mol
LogP8.85
Rot. Bonds13

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

1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane (PubChem CID 19026635) has the molecular formula C25H45F3O and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane
PubChem CID19026635
Molecular FormulaC25H45F3O
Molecular Weight418.63 g/mol
Exact Mass418.34
IUPAC Name1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane
SMILESCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C25H45F3O/c1-2-3-4-5-6-10-20-29-24(25(26,27)28)15-11-12-21-16-18-23(19-17-21)22-13-8-7-9-14-22/h21-24H,2-20H2,1H3
InChIKeyFTNUNBUGIQBPAP-UHFFFAOYSA-N
XLogP8.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 58.85
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-octoxypentyl)cyclohexane?
The IUPAC name of 1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane (CID 19026635) is 1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane is CCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane?
The InChIKey is FTNUNBUGIQBPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45F3O/c1-2-3-4-5-6-10-20-29-24(25(26,27)28)15-11-12-21-16-18-23(19-17-21)22-13-8-7-9-14-22/h21-24H,2-20H2,1H3.
What are the key properties of 1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane?
1-cyclohexyl-4-(5,5,5-trifluoro-4-octoxypentyl)cyclohexane has a molecular weight of 418.63 g/mol, XLogP of 8.85, 13 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-octoxypentyl)cyclohexane is sourced from PubChem (CID 19026635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).