1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane

C22H32F8O — CID 54450594

IUPAC1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane
SMILESCC1CCC(C2CCC(C3CC(F)C(OCC(F)(F)C(F)(F)F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C22H32F8O/c1-12-2-4-13(5-3-12)14-6-7-16(17(23)8-14)15-9-18(24)20(19(25)10-15)31-11-21(26,27)22(28,29)30/h12-20H,2-11H2,1H3
InChIKeyWURQMPVNAXSMJQ-UHFFFAOYSA-N
MW464.48 g/mol
LogP7.24
Rot. Bonds5

About 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane

1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane (PubChem CID 54450594) has the molecular formula C22H32F8O and a molecular weight of 464.48 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane
PubChem CID54450594
Molecular FormulaC22H32F8O
Molecular Weight464.48 g/mol
Exact Mass464.23
IUPAC Name1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane
SMILESCC1CCC(C2CCC(C3CC(F)C(OCC(F)(F)C(F)(F)F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C22H32F8O/c1-12-2-4-13(5-3-12)14-6-7-16(17(23)8-14)15-9-18(24)20(19(25)10-15)31-11-21(26,27)22(28,29)30/h12-20H,2-11H2,1H3
InChIKeyWURQMPVNAXSMJQ-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
CID 118887189
2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 89094542
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118191105
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
[2,3-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]phosphane
CID 142988213
1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118592236
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
CID 118592218
1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
CID 158122685
3-fluoro-4-(4-methylcyclohexyl)cyclohexan-1-ol
CID 70887654
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
CID 88960394

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane (CID 54450594) is 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane is CC1CCC(C2CCC(C3CC(F)C(OCC(F)(F)C(F)(F)F)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane?
The InChIKey is WURQMPVNAXSMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F8O/c1-12-2-4-13(5-3-12)14-6-7-16(17(23)8-14)15-9-18(24)20(19(25)10-15)31-11-21(26,27)22(28,29)30/h12-20H,2-11H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane?
1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane has a molecular weight of 464.48 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane is sourced from PubChem (CID 54450594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).