1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol

C16H21F9O3 — CID 21063563

IUPAC1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol
SMILESCCC(C)(C(OO)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C16H21F9O3/c1-3-12(2,14(17,18)19)11(28-27)9-5-7-4-8(9)10(6-7)13(26,15(20,21)22)16(23,24)25/h7-11,26-27H,3-6H2,1-2H3
InChIKeySEZDVVQXLZQWMS-UHFFFAOYSA-N
MW432.32 g/mol
LogP5.34
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol (PubChem CID 21063563) has the molecular formula C16H21F9O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol
PubChem CID21063563
Molecular FormulaC16H21F9O3
Molecular Weight432.32 g/mol
Exact Mass432.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol
SMILESCCC(C)(C(OO)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C16H21F9O3/c1-3-12(2,14(17,18)19)11(28-27)9-5-7-4-8(9)10(6-7)13(26,15(20,21)22)16(23,24)25/h7-11,26-27H,3-6H2,1-2H3
InChIKeySEZDVVQXLZQWMS-UHFFFAOYSA-N
XLogP5.34
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol (CID 21063563) is 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol is CCC(C)(C(OO)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol?
The InChIKey is SEZDVVQXLZQWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F9O3/c1-3-12(2,14(17,18)19)11(28-27)9-5-7-4-8(9)10(6-7)13(26,15(20,21)22)16(23,24)25/h7-11,26-27H,3-6H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol has a molecular weight of 432.32 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-ol is sourced from PubChem (CID 21063563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).