1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane

C18H28F8O — CID 20781747

IUPAC1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane
SMILESCCCCCCCCOC1(C(F)(F)F)CC(C)CC(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C18H28F8O/c1-4-5-6-7-8-9-10-27-16(18(24,25)26)12-13(2)11-15(21,14(3,19)20)17(16,22)23/h13H,4-12H2,1-3H3
InChIKeyFBHXFOCXFSXLDP-UHFFFAOYSA-N
MW412.41 g/mol
LogP7.09
Rot. Bonds9

About 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane

1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane (PubChem CID 20781747) has the molecular formula C18H28F8O and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane
PubChem CID20781747
Molecular FormulaC18H28F8O
Molecular Weight412.41 g/mol
Exact Mass412.20
IUPAC Name1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane
SMILESCCCCCCCCOC1(C(F)(F)F)CC(C)CC(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C18H28F8O/c1-4-5-6-7-8-9-10-27-16(18(24,25)26)12-13(2)11-15(21,14(3,19)20)17(16,22)23/h13H,4-12H2,1-3H3
InChIKeyFBHXFOCXFSXLDP-UHFFFAOYSA-N
XLogP7.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 57.09
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-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane (CID 20781747) is 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane is CCCCCCCCOC1(C(F)(F)F)CC(C)CC(F)(C(C)(F)F)C1(F)F.
What is the InChIKey of 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane?
The InChIKey is FBHXFOCXFSXLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F8O/c1-4-5-6-7-8-9-10-27-16(18(24,25)26)12-13(2)11-15(21,14(3,19)20)17(16,22)23/h13H,4-12H2,1-3H3.
What are the key properties of 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane?
1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane has a molecular weight of 412.41 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-1,2,2-trifluoro-5-methyl-3-octoxy-3-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 20781747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).