2,3,5-trifluoropentane-1,1-diol

C5H9F3O2 — CID 166745230

IUPAC2,3,5-trifluoropentane-1,1-diol
SMILESOC(O)C(F)C(F)CCF
InChIInChI=1S/C5H9F3O2/c6-2-1-3(7)4(8)5(9)10/h3-5,9-10H,1-2H2
InChIKeyHLTCPYVWMJHVGN-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.33
Rot. Bonds4

About 2,3,5-trifluoropentane-1,1-diol

2,3,5-trifluoropentane-1,1-diol (PubChem CID 166745230) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 2,3,5-trifluoropentane-1,1-diol.

Molecular Properties

Compound Name2,3,5-trifluoropentane-1,1-diol
PubChem CID166745230
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name2,3,5-trifluoropentane-1,1-diol
SMILESOC(O)C(F)C(F)CCF
InChIInChI=1S/C5H9F3O2/c6-2-1-3(7)4(8)5(9)10/h3-5,9-10H,1-2H2
InChIKeyHLTCPYVWMJHVGN-UHFFFAOYSA-N
XLogP0.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoropentane-1,1-diol?
The IUPAC name of 2,3,5-trifluoropentane-1,1-diol (CID 166745230) is 2,3,5-trifluoropentane-1,1-diol.
What is the SMILES notation for 2,3,5-trifluoropentane-1,1-diol?
The canonical SMILES for 2,3,5-trifluoropentane-1,1-diol is OC(O)C(F)C(F)CCF.
What is the InChIKey of 2,3,5-trifluoropentane-1,1-diol?
The InChIKey is HLTCPYVWMJHVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c6-2-1-3(7)4(8)5(9)10/h3-5,9-10H,1-2H2.
What are the key properties of 2,3,5-trifluoropentane-1,1-diol?
2,3,5-trifluoropentane-1,1-diol has a molecular weight of 158.12 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoropentane-1,1-diol is sourced from PubChem (CID 166745230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).