1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

C5H6F6O — CID 18544797

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O/c1-2-3(12,4(6,7)8)5(9,10)11/h12H,2H2,1H3
InChIKeyQBBUQASGWYWVNI-UHFFFAOYSA-N
MW196.09 g/mol
LogP2.25
Rot. Bonds1

About 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 18544797) has the molecular formula C5H6F6O and a molecular weight of 196.09 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID18544797
Molecular FormulaC5H6F6O
Molecular Weight196.09 g/mol
Exact Mass196.03
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O/c1-2-3(12,4(6,7)8)5(9,10)11/h12H,2H2,1H3
InChIKeyQBBUQASGWYWVNI-UHFFFAOYSA-N
XLogP2.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.09
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 18544797) is 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is QBBUQASGWYWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O/c1-2-3(12,4(6,7)8)5(9,10)11/h12H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 196.09 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 18544797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).