1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane

C19H36F2O — CID 58275591

IUPAC1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
SMILESCC(C)OCC1(CCCCC(F)(F)C(C)(C)C)CCCCC1
InChIInChI=1S/C19H36F2O/c1-16(2)22-15-18(11-7-6-8-12-18)13-9-10-14-19(20,21)17(3,4)5/h16H,6-15H2,1-5H3
InChIKeyOQHWJYSYVHELIT-UHFFFAOYSA-N
MW318.49 g/mol
LogP6.60
Rot. Bonds8

About 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane

1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane (PubChem CID 58275591) has the molecular formula C19H36F2O and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
PubChem CID58275591
Molecular FormulaC19H36F2O
Molecular Weight318.49 g/mol
Exact Mass318.27
IUPAC Name1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
SMILESCC(C)OCC1(CCCCC(F)(F)C(C)(C)C)CCCCC1
InChIInChI=1S/C19H36F2O/c1-16(2)22-15-18(11-7-6-8-12-18)13-9-10-14-19(20,21)17(3,4)5/h16H,6-15H2,1-5H3
InChIKeyOQHWJYSYVHELIT-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.49
LogP ≤ 56.60
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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Related Compounds

Difluorothromboxane
CID 129674200
2,3-Bis[1-(trifluoromethyl)cyclohexyl]oxirane
CID 21447521
1-(4-Cyclohexyloxy-3,3-difluorobutyl)-4-pentylcyclohexane
CID 53945864
1-(5-Cyclohexyloxy-4,4-difluoropentyl)-4-propylcyclohexane
CID 57253877
1-(3-Cyclohexyloxy-1,1-difluoropropyl)-4-propylcyclohexane
CID 57274192
1-(5-Cyclohexyloxy-3,3-difluoropentyl)-4-propylcyclohexane
CID 57299421
[2-(Butan-2-yloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 57806697
1-Butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane
CID 58051840
7,7-Difluoro-2,2,8,8-tetramethyl-1-propan-2-yloxynonane
CID 58275561
1-(6,6-Difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275562
2,2-Difluoro-8,8-dimethyl-1-propan-2-yloxynonane
CID 58275565
1-(6,6-Difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclopropane
CID 58275566

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane?
The IUPAC name of 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane (CID 58275591) is 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane.
What is the SMILES notation for 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane?
The canonical SMILES for 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane is CC(C)OCC1(CCCCC(F)(F)C(C)(C)C)CCCCC1.
What is the InChIKey of 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane?
The InChIKey is OQHWJYSYVHELIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F2O/c1-16(2)22-15-18(11-7-6-8-12-18)13-9-10-14-19(20,21)17(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane?
1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane has a molecular weight of 318.49 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane is sourced from PubChem (CID 58275591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).