3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol

C12H22F4O7 — CID 90308301

IUPAC3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol
SMILESOCC(O)COCC(F)(F)CCOC(F)(F)COCC(O)CO
InChIInChI=1S/C12H22F4O7/c13-11(14,7-21-5-9(19)3-17)1-2-23-12(15,16)8-22-6-10(20)4-18/h9-10,17-20H,1-8H2
InChIKeyAAGMMHVHWBCQMO-UHFFFAOYSA-N
MW354.29 g/mol
LogP-0.64
Rot. Bonds14

About 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol

3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol (PubChem CID 90308301) has the molecular formula C12H22F4O7 and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol
PubChem CID90308301
Molecular FormulaC12H22F4O7
Molecular Weight354.29 g/mol
Exact Mass354.13
IUPAC Name3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol
SMILESOCC(O)COCC(F)(F)CCOC(F)(F)COCC(O)CO
InChIInChI=1S/C12H22F4O7/c13-11(14,7-21-5-9(19)3-17)1-2-23-12(15,16)8-22-6-10(20)4-18/h9-10,17-20H,1-8H2
InChIKeyAAGMMHVHWBCQMO-UHFFFAOYSA-N
XLogP-0.64
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol (CID 90308301) is 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol is OCC(O)COCC(F)(F)CCOC(F)(F)COCC(O)CO.
What is the InChIKey of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol?
The InChIKey is AAGMMHVHWBCQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F4O7/c13-11(14,7-21-5-9(19)3-17)1-2-23-12(15,16)8-22-6-10(20)4-18/h9-10,17-20H,1-8H2.
What are the key properties of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol?
3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol has a molecular weight of 354.29 g/mol, XLogP of -0.64, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluorobutoxy]propane-1,2-diol is sourced from PubChem (CID 90308301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).