2-(2,2,2-trifluoroethyl)propane-1,3-diol

C5H9F3O2 — CID 131092355

IUPAC2-(2,2,2-trifluoroethyl)propane-1,3-diol
SMILESOCC(CO)CC(F)(F)F
InChIInChI=1S/C5H9F3O2/c6-5(7,8)1-4(2-9)3-10/h4,9-10H,1-3H2
InChIKeyHSLYOXBCKFINRS-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.54
Rot. Bonds3

About 2-(2,2,2-trifluoroethyl)propane-1,3-diol

2-(2,2,2-trifluoroethyl)propane-1,3-diol (PubChem CID 131092355) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)propane-1,3-diol
PubChem CID131092355
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name2-(2,2,2-trifluoroethyl)propane-1,3-diol
SMILESOCC(CO)CC(F)(F)F
InChIInChI=1S/C5H9F3O2/c6-5(7,8)1-4(2-9)3-10/h4,9-10H,1-3H2
InChIKeyHSLYOXBCKFINRS-UHFFFAOYSA-N
XLogP0.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)propane-1,3-diol?
The IUPAC name of 2-(2,2,2-trifluoroethyl)propane-1,3-diol (CID 131092355) is 2-(2,2,2-trifluoroethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)propane-1,3-diol?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)propane-1,3-diol is OCC(CO)CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)propane-1,3-diol?
The InChIKey is HSLYOXBCKFINRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c6-5(7,8)1-4(2-9)3-10/h4,9-10H,1-3H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)propane-1,3-diol?
2-(2,2,2-trifluoroethyl)propane-1,3-diol has a molecular weight of 158.12 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)propane-1,3-diol is sourced from PubChem (CID 131092355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).