4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol

C20H32F6O2 — CID 58205692

IUPAC4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
SMILESCC1C2CC(CC(C)(OC(C)(C)CC(C)(O)C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C20H32F6O2/c1-11-12(2)15-8-13(11)7-14(15)9-18(6,20(24,25)26)28-16(3,4)10-17(5,27)19(21,22)23/h11-15,27H,7-10H2,1-6H3
InChIKeyBVLCVBAWBOCNBG-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.12
Rot. Bonds6

About 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol

4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol (PubChem CID 58205692) has the molecular formula C20H32F6O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
PubChem CID58205692
Molecular FormulaC20H32F6O2
Molecular Weight418.46 g/mol
Exact Mass418.23
IUPAC Name4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
SMILESCC1C2CC(CC(C)(OC(C)(C)CC(C)(O)C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C20H32F6O2/c1-11-12(2)15-8-13(11)7-14(15)9-18(6,20(24,25)26)28-16(3,4)10-17(5,27)19(21,22)23/h11-15,27H,7-10H2,1-6H3
InChIKeyBVLCVBAWBOCNBG-UHFFFAOYSA-N
XLogP6.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
The IUPAC name of 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol (CID 58205692) is 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
The canonical SMILES for 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol is CC1C2CC(CC(C)(OC(C)(C)CC(C)(O)C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
The InChIKey is BVLCVBAWBOCNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F6O2/c1-11-12(2)15-8-13(11)7-14(15)9-18(6,20(24,25)26)28-16(3,4)10-17(5,27)19(21,22)23/h11-15,27H,7-10H2,1-6H3.
What are the key properties of 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol has a molecular weight of 418.46 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl]oxy-1,1,1-trifluoro-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 58205692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).