1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol

C16H20F6O — CID 22976672

IUPAC1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol
SMILESOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O/c17-15(18,19)14(23,16(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13,23H,1-6H2
InChIKeyWYPDFLYUYKDLGV-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.55
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol (PubChem CID 22976672) has the molecular formula C16H20F6O and a molecular weight of 342.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol
PubChem CID22976672
Molecular FormulaC16H20F6O
Molecular Weight342.32 g/mol
Exact Mass342.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol
SMILESOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O/c17-15(18,19)14(23,16(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13,23H,1-6H2
InChIKeyWYPDFLYUYKDLGV-UHFFFAOYSA-N
XLogP4.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol (CID 22976672) is 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol is OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol?
The InChIKey is WYPDFLYUYKDLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O/c17-15(18,19)14(23,16(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13,23H,1-6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol has a molecular weight of 342.32 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol is sourced from PubChem (CID 22976672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).