1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane

C21H34F6O — CID 21028964

IUPAC1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane
SMILESCCCCCCC(OC(F)(F)C1CCC(C2CCC(F)CC2)CC1)C(F)(F)F
InChIInChI=1S/C21H34F6O/c1-2-3-4-5-6-19(20(23,24)25)28-21(26,27)17-11-7-15(8-12-17)16-9-13-18(22)14-10-16/h15-19H,2-14H2,1H3
InChIKeyJYZLQKDELXQICK-UHFFFAOYSA-N
MW416.49 g/mol
LogP7.83
Rot. Bonds9

About 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane

1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane (PubChem CID 21028964) has the molecular formula C21H34F6O and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane
PubChem CID21028964
Molecular FormulaC21H34F6O
Molecular Weight416.49 g/mol
Exact Mass416.25
IUPAC Name1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane
SMILESCCCCCCC(OC(F)(F)C1CCC(C2CCC(F)CC2)CC1)C(F)(F)F
InChIInChI=1S/C21H34F6O/c1-2-3-4-5-6-19(20(23,24)25)28-21(26,27)17-11-7-15(8-12-17)16-9-13-18(22)14-10-16/h15-19H,2-14H2,1H3
InChIKeyJYZLQKDELXQICK-UHFFFAOYSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 57.83
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-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane?
The IUPAC name of 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane (CID 21028964) is 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane.
What is the SMILES notation for 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane?
The canonical SMILES for 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane is CCCCCCC(OC(F)(F)C1CCC(C2CCC(F)CC2)CC1)C(F)(F)F.
What is the InChIKey of 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane?
The InChIKey is JYZLQKDELXQICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F6O/c1-2-3-4-5-6-19(20(23,24)25)28-21(26,27)17-11-7-15(8-12-17)16-9-13-18(22)14-10-16/h15-19H,2-14H2,1H3.
What are the key properties of 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane?
1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane has a molecular weight of 416.49 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(1,1,1-trifluorooctan-2-yloxy)methyl]-4-(4-fluorocyclohexyl)cyclohexane is sourced from PubChem (CID 21028964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).