1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol

C5H3F9O — CID 10037717

IUPAC1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol
SMILESOC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F9O/c6-3(7,8)1-2(15,4(9,10)11)5(12,13)14/h15H,1H2
InChIKeyLLOZKDQXUQUGTH-UHFFFAOYSA-N
MW250.06 g/mol
LogP2.79
Rot. Bonds1

About 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol

1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 10037717) has the molecular formula C5H3F9O and a molecular weight of 250.06 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID10037717
Molecular FormulaC5H3F9O
Molecular Weight250.06 g/mol
Exact Mass250.00
IUPAC Name1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol
SMILESOC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F9O/c6-3(7,8)1-2(15,4(9,10)11)5(12,13)14/h15H,1H2
InChIKeyLLOZKDQXUQUGTH-UHFFFAOYSA-N
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol (CID 10037717) is 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol is OC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is LLOZKDQXUQUGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9O/c6-3(7,8)1-2(15,4(9,10)11)5(12,13)14/h15H,1H2.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol?
1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 250.06 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 10037717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).