1,1,1-trifluoro-4,4-dimethylpentan-2-ol

C7H13F3O — CID 58801319

IUPAC1,1,1-trifluoro-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)C(F)(F)F
InChIInChI=1S/C7H13F3O/c1-6(2,3)4-5(11)7(8,9)10/h5,11H,4H2,1-3H3
InChIKeyKQBICAPIVTXZKU-UHFFFAOYSA-N
MW170.17 g/mol
LogP2.35
Rot. Bonds1

About 1,1,1-trifluoro-4,4-dimethylpentan-2-ol

1,1,1-trifluoro-4,4-dimethylpentan-2-ol (PubChem CID 58801319) has the molecular formula C7H13F3O and a molecular weight of 170.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-dimethylpentan-2-ol
PubChem CID58801319
Molecular FormulaC7H13F3O
Molecular Weight170.17 g/mol
Exact Mass170.09
IUPAC Name1,1,1-trifluoro-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)C(F)(F)F
InChIInChI=1S/C7H13F3O/c1-6(2,3)4-5(11)7(8,9)10/h5,11H,4H2,1-3H3
InChIKeyKQBICAPIVTXZKU-UHFFFAOYSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 52.35
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-4,4-dimethylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4,4-dimethylpentan-2-ol (CID 58801319) is 1,1,1-trifluoro-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,4-dimethylpentan-2-ol?
The InChIKey is KQBICAPIVTXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O/c1-6(2,3)4-5(11)7(8,9)10/h5,11H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4,4-dimethylpentan-2-ol?
1,1,1-trifluoro-4,4-dimethylpentan-2-ol has a molecular weight of 170.17 g/mol, XLogP of 2.35, 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-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 58801319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).