2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane

C23H35F7O2 — CID 20743931

IUPAC2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)CC3CC2C(C)C3C)C1
InChIInChI=1S/C23H35F7O2/c1-12(2)17-7-6-13(3)8-19(17)31-11-32-21(22(25,26)27,23(28,29)30)20(24)10-16-9-18(20)15(5)14(16)4/h12-19H,6-11H2,1-5H3
InChIKeyQSUVNVYDYMXYGK-UHFFFAOYSA-N
MW476.52 g/mol
LogP7.32
Rot. Bonds6

About 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane

2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743931) has the molecular formula C23H35F7O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
PubChem CID20743931
Molecular FormulaC23H35F7O2
Molecular Weight476.52 g/mol
Exact Mass476.25
IUPAC Name2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)CC3CC2C(C)C3C)C1
InChIInChI=1S/C23H35F7O2/c1-12(2)17-7-6-13(3)8-19(17)31-11-32-21(22(25,26)27,23(28,29)30)20(24)10-16-9-18(20)15(5)14(16)4/h12-19H,6-11H2,1-5H3
InChIKeyQSUVNVYDYMXYGK-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 57.32
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-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane (CID 20743931) is 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane is CC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C2(F)CC3CC2C(C)C3C)C1.
What is the InChIKey of 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
The InChIKey is QSUVNVYDYMXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F7O2/c1-12(2)17-7-6-13(3)8-19(17)31-11-32-21(22(25,26)27,23(28,29)30)20(24)10-16-9-18(20)15(5)14(16)4/h12-19H,6-11H2,1-5H3.
What are the key properties of 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?
2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane has a molecular weight of 476.52 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).