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

C25H45F3O — CID 19026587

IUPAC1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C25H45F3O/c1-2-3-4-5-6-7-8-9-20-29-24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-19-25(26,27)28/h21-24H,2-20H2,1H3
InChIKeyFBHWXBDGMQUDGV-UHFFFAOYSA-N
MW418.63 g/mol
LogP8.85
Rot. Bonds13

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

1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (PubChem CID 19026587) has the molecular formula C25H45F3O and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
PubChem CID19026587
Molecular FormulaC25H45F3O
Molecular Weight418.63 g/mol
Exact Mass418.34
IUPAC Name1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C25H45F3O/c1-2-3-4-5-6-7-8-9-20-29-24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-19-25(26,27)28/h21-24H,2-20H2,1H3
InChIKeyFBHWXBDGMQUDGV-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-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (CID 19026587) is 1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is CCCCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The InChIKey is FBHWXBDGMQUDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45F3O/c1-2-3-4-5-6-7-8-9-20-29-24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-19-25(26,27)28/h21-24H,2-20H2,1H3.
What are the key properties of 1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
1-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]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-decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).