1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol

C14H18F6O — CID 59460064

IUPAC1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol
SMILESCC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C14H18F6O/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)12(21,13(15,16)17)14(18,19)20/h8-9,21H,2-7H2,1H3
InChIKeyFMVJQOFYCFJOPD-UHFFFAOYSA-N
MW316.29 g/mol
LogP4.45
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol (PubChem CID 59460064) has the molecular formula C14H18F6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol
PubChem CID59460064
Molecular FormulaC14H18F6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol
SMILESCC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C14H18F6O/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)12(21,13(15,16)17)14(18,19)20/h8-9,21H,2-7H2,1H3
InChIKeyFMVJQOFYCFJOPD-UHFFFAOYSA-N
XLogP4.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol (CID 59460064) is 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol is CC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol?
The InChIKey is FMVJQOFYCFJOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)12(21,13(15,16)17)14(18,19)20/h8-9,21H,2-7H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol has a molecular weight of 316.29 g/mol, XLogP of 4.45, 1 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-(3-methyl-1-adamantyl)propan-2-ol is sourced from PubChem (CID 59460064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).