5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane

C25H37F7O — CID 89323921

IUPAC5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
SMILESFC1CC(OC(F)(F)C2C(F)CC(C3CCC(C4CCCCC4)CC3)CC2F)CC(F)C1F
InChIInChI=1S/C25H37F7O/c26-19-10-17(16-8-6-15(7-9-16)14-4-2-1-3-5-14)11-20(27)23(19)25(31,32)33-18-12-21(28)24(30)22(29)13-18/h14-24H,1-13H2
InChIKeyIKALZSYFQNGIRP-UHFFFAOYSA-N
MW486.56 g/mol
LogP7.86
Rot. Bonds5

About 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane

5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane (PubChem CID 89323921) has the molecular formula C25H37F7O and a molecular weight of 486.56 g/mol. Its IUPAC name is 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane.

Molecular Properties

Compound Name5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
PubChem CID89323921
Molecular FormulaC25H37F7O
Molecular Weight486.56 g/mol
Exact Mass486.27
IUPAC Name5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
SMILESFC1CC(OC(F)(F)C2C(F)CC(C3CCC(C4CCCCC4)CC3)CC2F)CC(F)C1F
InChIInChI=1S/C25H37F7O/c26-19-10-17(16-8-6-15(7-9-16)14-4-2-1-3-5-14)11-20(27)23(19)25(31,32)33-18-12-21(28)24(30)22(29)13-18/h14-24H,1-13H2
InChIKeyIKALZSYFQNGIRP-UHFFFAOYSA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
The IUPAC name of 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane (CID 89323921) is 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane.
What is the SMILES notation for 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
The canonical SMILES for 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane is FC1CC(OC(F)(F)C2C(F)CC(C3CCC(C4CCCCC4)CC3)CC2F)CC(F)C1F.
What is the InChIKey of 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
The InChIKey is IKALZSYFQNGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F7O/c26-19-10-17(16-8-6-15(7-9-16)14-4-2-1-3-5-14)11-20(27)23(19)25(31,32)33-18-12-21(28)24(30)22(29)13-18/h14-24H,1-13H2.
What are the key properties of 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane has a molecular weight of 486.56 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane is sourced from PubChem (CID 89323921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).