1,1,1-trifluoropentane-2,4-diol

C5H9F3O2 — CID 5259803

IUPAC1,1,1-trifluoropentane-2,4-diol
SMILESCC(O)CC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-3(9)2-4(10)5(6,7)8/h3-4,9-10H,2H2,1H3
InChIKeyFKQPKOIVMBSODP-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.68
Rot. Bonds2

About 1,1,1-trifluoropentane-2,4-diol

1,1,1-trifluoropentane-2,4-diol (PubChem CID 5259803) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 1,1,1-trifluoropentane-2,4-diol.

Molecular Properties

Compound Name1,1,1-trifluoropentane-2,4-diol
PubChem CID5259803
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name1,1,1-trifluoropentane-2,4-diol
SMILESCC(O)CC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-3(9)2-4(10)5(6,7)8/h3-4,9-10H,2H2,1H3
InChIKeyFKQPKOIVMBSODP-UHFFFAOYSA-N
XLogP0.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropentane-2,4-diol?
The IUPAC name of 1,1,1-trifluoropentane-2,4-diol (CID 5259803) is 1,1,1-trifluoropentane-2,4-diol.
What is the SMILES notation for 1,1,1-trifluoropentane-2,4-diol?
The canonical SMILES for 1,1,1-trifluoropentane-2,4-diol is CC(O)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropentane-2,4-diol?
The InChIKey is FKQPKOIVMBSODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c1-3(9)2-4(10)5(6,7)8/h3-4,9-10H,2H2,1H3.
What are the key properties of 1,1,1-trifluoropentane-2,4-diol?
1,1,1-trifluoropentane-2,4-diol has a molecular weight of 158.12 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropentane-2,4-diol is sourced from PubChem (CID 5259803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).