4,4,4-trifluoro-3-methylbutane-1,3-diol

C5H9F3O2 — CID 59000326

IUPAC4,4,4-trifluoro-3-methylbutane-1,3-diol
SMILESCC(O)(CCO)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-4(10,2-3-9)5(6,7)8/h9-10H,2-3H2,1H3
InChIKeyMKPQAOAGKZJGKX-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.68
Rot. Bonds2

About 4,4,4-trifluoro-3-methylbutane-1,3-diol

4,4,4-trifluoro-3-methylbutane-1,3-diol (PubChem CID 59000326) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylbutane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylbutane-1,3-diol
PubChem CID59000326
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name4,4,4-trifluoro-3-methylbutane-1,3-diol
SMILESCC(O)(CCO)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-4(10,2-3-9)5(6,7)8/h9-10H,2-3H2,1H3
InChIKeyMKPQAOAGKZJGKX-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 4,4,4-trifluoro-3-methylbutane-1,3-diol?
The IUPAC name of 4,4,4-trifluoro-3-methylbutane-1,3-diol (CID 59000326) is 4,4,4-trifluoro-3-methylbutane-1,3-diol.
What is the SMILES notation for 4,4,4-trifluoro-3-methylbutane-1,3-diol?
The canonical SMILES for 4,4,4-trifluoro-3-methylbutane-1,3-diol is CC(O)(CCO)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylbutane-1,3-diol?
The InChIKey is MKPQAOAGKZJGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c1-4(10,2-3-9)5(6,7)8/h9-10H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methylbutane-1,3-diol?
4,4,4-trifluoro-3-methylbutane-1,3-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 4,4,4-trifluoro-3-methylbutane-1,3-diol is sourced from PubChem (CID 59000326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).