2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane

C25H35F9O2 — CID 20743913

IUPAC2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1C(C)C2CC1C(F)(F)C2(F)C(OCOC1CCCCC1C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H35F9O2/c1-14-15(2)19-12-18(14)21(26,22(19,27)28)23(24(29,30)31,25(32,33)34)36-13-35-20-11-7-6-10-17(20)16-8-4-3-5-9-16/h14-20H,3-13H2,1-2H3
InChIKeyXXFBNPMGSCDSQB-UHFFFAOYSA-N
MW538.54 g/mol
LogP8.25
Rot. Bonds6

About 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane

2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743913) has the molecular formula C25H35F9O2 and a molecular weight of 538.54 g/mol. Its IUPAC name is 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
PubChem CID20743913
Molecular FormulaC25H35F9O2
Molecular Weight538.54 g/mol
Exact Mass538.25
IUPAC Name2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1C(C)C2CC1C(F)(F)C2(F)C(OCOC1CCCCC1C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H35F9O2/c1-14-15(2)19-12-18(14)21(26,22(19,27)28)23(24(29,30)31,25(32,33)34)36-13-35-20-11-7-6-10-17(20)16-8-4-3-5-9-16/h14-20H,3-13H2,1-2H3
InChIKeyXXFBNPMGSCDSQB-UHFFFAOYSA-N
XLogP8.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane (CID 20743913) is 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane is CC1C(C)C2CC1C(F)(F)C2(F)C(OCOC1CCCCC1C1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
The InChIKey is XXFBNPMGSCDSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F9O2/c1-14-15(2)19-12-18(14)21(26,22(19,27)28)23(24(29,30)31,25(32,33)34)36-13-35-20-11-7-6-10-17(20)16-8-4-3-5-9-16/h14-20H,3-13H2,1-2H3.
What are the key properties of 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane has a molecular weight of 538.54 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).