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

C6H11F3O2 — CID 131226440

IUPAC2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol
SMILESCC(CO)(CO)CC(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-5(3-10,4-11)2-6(7,8)9/h10-11H,2-4H2,1H3
InChIKeyINMIJYAIZBJHLH-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.93
Rot. Bonds3

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

2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol (PubChem CID 131226440) has the molecular formula C6H11F3O2 and a molecular weight of 172.15 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol
PubChem CID131226440
Molecular FormulaC6H11F3O2
Molecular Weight172.15 g/mol
Exact Mass172.07
IUPAC Name2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol
SMILESCC(CO)(CO)CC(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-5(3-10,4-11)2-6(7,8)9/h10-11H,2-4H2,1H3
InChIKeyINMIJYAIZBJHLH-UHFFFAOYSA-N
XLogP0.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol (CID 131226440) is 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol is CC(CO)(CO)CC(F)(F)F.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol?
The InChIKey is INMIJYAIZBJHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2/c1-5(3-10,4-11)2-6(7,8)9/h10-11H,2-4H2,1H3.
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol?
2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol has a molecular weight of 172.15 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethyl)propane-1,3-diol is sourced from PubChem (CID 131226440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).