4,4,4-trifluoro-3-methoxybutane-1,2-diol

C5H9F3O3 — CID 76764463

IUPAC4,4,4-trifluoro-3-methoxybutane-1,2-diol
SMILESCOC(C(O)CO)C(F)(F)F
InChIInChI=1S/C5H9F3O3/c1-11-4(3(10)2-9)5(6,7)8/h3-4,9-10H,2H2,1H3
InChIKeyCXGLVCODDSBALI-UHFFFAOYSA-N
MW174.12 g/mol
LogP-0.08
Rot. Bonds3

About 4,4,4-trifluoro-3-methoxybutane-1,2-diol

4,4,4-trifluoro-3-methoxybutane-1,2-diol (PubChem CID 76764463) has the molecular formula C5H9F3O3 and a molecular weight of 174.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methoxybutane-1,2-diol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methoxybutane-1,2-diol
PubChem CID76764463
Molecular FormulaC5H9F3O3
Molecular Weight174.12 g/mol
Exact Mass174.05
IUPAC Name4,4,4-trifluoro-3-methoxybutane-1,2-diol
SMILESCOC(C(O)CO)C(F)(F)F
InChIInChI=1S/C5H9F3O3/c1-11-4(3(10)2-9)5(6,7)8/h3-4,9-10H,2H2,1H3
InChIKeyCXGLVCODDSBALI-UHFFFAOYSA-N
XLogP-0.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methoxybutane-1,2-diol?
The IUPAC name of 4,4,4-trifluoro-3-methoxybutane-1,2-diol (CID 76764463) is 4,4,4-trifluoro-3-methoxybutane-1,2-diol.
What is the SMILES notation for 4,4,4-trifluoro-3-methoxybutane-1,2-diol?
The canonical SMILES for 4,4,4-trifluoro-3-methoxybutane-1,2-diol is COC(C(O)CO)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methoxybutane-1,2-diol?
The InChIKey is CXGLVCODDSBALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3/c1-11-4(3(10)2-9)5(6,7)8/h3-4,9-10H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methoxybutane-1,2-diol?
4,4,4-trifluoro-3-methoxybutane-1,2-diol has a molecular weight of 174.12 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methoxybutane-1,2-diol is sourced from PubChem (CID 76764463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).