2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane

C23H39F3O2 — CID 58761434

IUPAC2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(C)(C2CC3CC2C(C)C3C)C(F)(F)F)C1
InChIInChI=1S/C23H39F3O2/c1-13(2)18-8-7-14(3)9-21(18)27-12-28-22(6,23(24,25)26)20-11-17-10-19(20)16(5)15(17)4/h13-21H,7-12H2,1-6H3
InChIKeyFUTZCHKBKIORMB-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.69
Rot. Bonds6

About 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane

2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane (PubChem CID 58761434) has the molecular formula C23H39F3O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane
PubChem CID58761434
Molecular FormulaC23H39F3O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane
SMILESCC1CCC(C(C)C)C(OCOC(C)(C2CC3CC2C(C)C3C)C(F)(F)F)C1
InChIInChI=1S/C23H39F3O2/c1-13(2)18-8-7-14(3)9-21(18)27-12-28-22(6,23(24,25)26)20-11-17-10-19(20)16(5)15(17)4/h13-21H,7-12H2,1-6H3
InChIKeyFUTZCHKBKIORMB-UHFFFAOYSA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane (CID 58761434) is 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane is CC1CCC(C(C)C)C(OCOC(C)(C2CC3CC2C(C)C3C)C(F)(F)F)C1.
What is the InChIKey of 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane?
The InChIKey is FUTZCHKBKIORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3O2/c1-13(2)18-8-7-14(3)9-21(18)27-12-28-22(6,23(24,25)26)20-11-17-10-19(20)16(5)15(17)4/h13-21H,7-12H2,1-6H3.
What are the key properties of 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane?
2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane has a molecular weight of 404.56 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 58761434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).