2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol

C7H13F3O3 — CID 146489799

IUPAC2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol
SMILESOCCC(CO)COCC(F)(F)F
InChIInChI=1S/C7H13F3O3/c8-7(9,10)5-13-4-6(3-12)1-2-11/h6,11-12H,1-5H2
InChIKeyUECOYJOAPGUPQS-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.56
Rot. Bonds6

About 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol

2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol (PubChem CID 146489799) has the molecular formula C7H13F3O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol
PubChem CID146489799
Molecular FormulaC7H13F3O3
Molecular Weight202.17 g/mol
Exact Mass202.08
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol
SMILESOCCC(CO)COCC(F)(F)F
InChIInChI=1S/C7H13F3O3/c8-7(9,10)5-13-4-6(3-12)1-2-11/h6,11-12H,1-5H2
InChIKeyUECOYJOAPGUPQS-UHFFFAOYSA-N
XLogP0.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol (CID 146489799) is 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol is OCCC(CO)COCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol?
The InChIKey is UECOYJOAPGUPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3/c8-7(9,10)5-13-4-6(3-12)1-2-11/h6,11-12H,1-5H2.
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol?
2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol has a molecular weight of 202.17 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol is sourced from PubChem (CID 146489799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).