1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol

C12H15F6IO — CID 149222725

IUPAC1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1I
InChIInChI=1S/C12H15F6IO/c1-5-6-2-7(8(3-6)9(5)19)4-10(20,11(13,14)15)12(16,17)18/h5-9,20H,2-4H2,1H3
InChIKeyXITLKHIWGDNLDU-UHFFFAOYSA-N
MW416.14 g/mol
LogP4.33
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol (PubChem CID 149222725) has the molecular formula C12H15F6IO and a molecular weight of 416.14 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
PubChem CID149222725
Molecular FormulaC12H15F6IO
Molecular Weight416.14 g/mol
Exact Mass416.01
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1I
InChIInChI=1S/C12H15F6IO/c1-5-6-2-7(8(3-6)9(5)19)4-10(20,11(13,14)15)12(16,17)18/h5-9,20H,2-4H2,1H3
InChIKeyXITLKHIWGDNLDU-UHFFFAOYSA-N
XLogP4.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.14
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol (CID 149222725) is 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1I.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
The InChIKey is XITLKHIWGDNLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6IO/c1-5-6-2-7(8(3-6)9(5)19)4-10(20,11(13,14)15)12(16,17)18/h5-9,20H,2-4H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol has a molecular weight of 416.14 g/mol, XLogP of 4.33, 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-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol is sourced from PubChem (CID 149222725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).