7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane

C36H52F14O4 — CID 23405523

IUPAC7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane
SMILESCCCCOC(C)(OC1(C(F)(F)C(F)(F)F)C2CCC1(C(C)(CC)CC(C)C13CCC(C(OC(C)OC)(C(F)(F)F)C(F)(F)F)(CC1)C3)CC2)C(F)(F)F
InChIInChI=1S/C36H52F14O4/c1-8-10-19-52-26(6,33(39,40)41)54-30(32(37,38)36(48,49)50)24-11-13-29(30,14-12-24)25(5,9-2)20-22(3)27-15-17-28(21-27,18-16-27)31(34(42,43)44,35(45,46)47)53-23(4)51-7/h22-24H,8-21H2,1-7H3
InChIKeyFAMDXCMGUJEMAU-UHFFFAOYSA-N
MW814.78 g/mol
LogP12.49
Rot. Bonds16

About 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane

7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane (PubChem CID 23405523) has the molecular formula C36H52F14O4 and a molecular weight of 814.78 g/mol. Its IUPAC name is 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane
PubChem CID23405523
Molecular FormulaC36H52F14O4
Molecular Weight814.78 g/mol
Exact Mass814.36
IUPAC Name7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane
SMILESCCCCOC(C)(OC1(C(F)(F)C(F)(F)F)C2CCC1(C(C)(CC)CC(C)C13CCC(C(OC(C)OC)(C(F)(F)F)C(F)(F)F)(CC1)C3)CC2)C(F)(F)F
InChIInChI=1S/C36H52F14O4/c1-8-10-19-52-26(6,33(39,40)41)54-30(32(37,38)36(48,49)50)24-11-13-29(30,14-12-24)25(5,9-2)20-22(3)27-15-17-28(21-27,18-16-27)31(34(42,43)44,35(45,46)47)53-23(4)51-7/h22-24H,8-21H2,1-7H3
InChIKeyFAMDXCMGUJEMAU-UHFFFAOYSA-N
XLogP12.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.78
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane (CID 23405523) is 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane is CCCCOC(C)(OC1(C(F)(F)C(F)(F)F)C2CCC1(C(C)(CC)CC(C)C13CCC(C(OC(C)OC)(C(F)(F)F)C(F)(F)F)(CC1)C3)CC2)C(F)(F)F.
What is the InChIKey of 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane?
The InChIKey is FAMDXCMGUJEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52F14O4/c1-8-10-19-52-26(6,33(39,40)41)54-30(32(37,38)36(48,49)50)24-11-13-29(30,14-12-24)25(5,9-2)20-22(3)27-15-17-28(21-27,18-16-27)31(34(42,43)44,35(45,46)47)53-23(4)51-7/h22-24H,8-21H2,1-7H3.
What are the key properties of 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane?
7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane has a molecular weight of 814.78 g/mol, XLogP of 12.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 23405523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).