4,4,4-trifluorobutane-1,3-diol

C4H7F3O2 — CID 5231717

IUPAC4,4,4-trifluorobutane-1,3-diol
SMILESOCCC(O)C(F)(F)F
InChIInChI=1S/C4H7F3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2
InChIKeySCLIIHMYYAHRGK-UHFFFAOYSA-N
MW144.09 g/mol
LogP0.29
Rot. Bonds2

About 4,4,4-trifluorobutane-1,3-diol

4,4,4-trifluorobutane-1,3-diol (PubChem CID 5231717) has the molecular formula C4H7F3O2 and a molecular weight of 144.09 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trifluorobutane-1,3-diol
PubChem CID5231717
Molecular FormulaC4H7F3O2
Molecular Weight144.09 g/mol
Exact Mass144.04
IUPAC Name4,4,4-trifluorobutane-1,3-diol
SMILESOCCC(O)C(F)(F)F
InChIInChI=1S/C4H7F3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2
InChIKeySCLIIHMYYAHRGK-UHFFFAOYSA-N
XLogP0.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.09
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-1,3-diol?
The IUPAC name of 4,4,4-trifluorobutane-1,3-diol (CID 5231717) is 4,4,4-trifluorobutane-1,3-diol.
What is the SMILES notation for 4,4,4-trifluorobutane-1,3-diol?
The canonical SMILES for 4,4,4-trifluorobutane-1,3-diol is OCCC(O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutane-1,3-diol?
The InChIKey is SCLIIHMYYAHRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2.
What are the key properties of 4,4,4-trifluorobutane-1,3-diol?
4,4,4-trifluorobutane-1,3-diol has a molecular weight of 144.09 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-1,3-diol is sourced from PubChem (CID 5231717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).