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

C25H37F7O2 — CID 20743914

IUPAC2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(C1C)C(F)(C(OCOC1CCCCC1C1CCCCC1)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C25H37F7O2/c1-15-16(2)20-12-18(15)13-22(20,26)23(24(27,28)29,25(30,31)32)34-14-33-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h15-21H,3-14H2,1-2H3
InChIKeyMMGQORTXURNKER-UHFFFAOYSA-N
MW502.56 g/mol
LogP8.00
Rot. Bonds6

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

2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743914) has the molecular formula C25H37F7O2 and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-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-fluoro-5,6-dimethylbicyclo[2.2.1]heptane
PubChem CID20743914
Molecular FormulaC25H37F7O2
Molecular Weight502.56 g/mol
Exact Mass502.27
IUPAC Name2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(C1C)C(F)(C(OCOC1CCCCC1C1CCCCC1)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C25H37F7O2/c1-15-16(2)20-12-18(15)13-22(20,26)23(24(27,28)29,25(30,31)32)34-14-33-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h15-21H,3-14H2,1-2H3
InChIKeyMMGQORTXURNKER-UHFFFAOYSA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 58.00
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-fluoro-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-fluoro-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-fluoro-5,6-dimethylbicyclo[2.2.1]heptane (CID 20743914) is 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-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-fluoro-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-fluoro-5,6-dimethylbicyclo[2.2.1]heptane is CC1C2CC(C1C)C(F)(C(OCOC1CCCCC1C1CCCCC1)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane?
The InChIKey is MMGQORTXURNKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F7O2/c1-15-16(2)20-12-18(15)13-22(20,26)23(24(27,28)29,25(30,31)32)34-14-33-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h15-21H,3-14H2,1-2H3.
What are the key properties of 2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane?
2-[2-[(2-cyclohexylcyclohexyl)oxymethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane has a molecular weight of 502.56 g/mol, XLogP of 8.00, 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-fluoro-5,6-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).