3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol

C16H12F20O4 — CID 59628190

IUPAC3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol
SMILESCC1(F)C(C)(F)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C1(F)F
InChIInChI=1S/C16H12F20O4/c1-5(17)6(2,18)12(27,28)10(24,16(35,36)40-14(31,32)8(21,22)4-38)9(23,11(5,25)26)15(33,34)39-13(29,30)7(19,20)3-37/h37-38H,3-4H2,1-2H3
InChIKeyFMMITBGTWIDINR-UHFFFAOYSA-N
MW648.23 g/mol
LogP5.80
Rot. Bonds10

About 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol

3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol (PubChem CID 59628190) has the molecular formula C16H12F20O4 and a molecular weight of 648.23 g/mol. Its IUPAC name is 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol.

Molecular Properties

Compound Name3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol
PubChem CID59628190
Molecular FormulaC16H12F20O4
Molecular Weight648.23 g/mol
Exact Mass648.04
IUPAC Name3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol
SMILESCC1(F)C(C)(F)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C1(F)F
InChIInChI=1S/C16H12F20O4/c1-5(17)6(2,18)12(27,28)10(24,16(35,36)40-14(31,32)8(21,22)4-38)9(23,11(5,25)26)15(33,34)39-13(29,30)7(19,20)3-37/h37-38H,3-4H2,1-2H3
InChIKeyFMMITBGTWIDINR-UHFFFAOYSA-N
XLogP5.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.23
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol with MolForge

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Related Compounds

2-[2-[[2,5-Bis(1,1-difluoroethyl)-4-ethyl-1,2,3,3,4,5,6,6-octafluorocyclohexyl]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethanol
CID 57623885
[1,2,2,3,4,5,5,6-Octafluoro-3,4,6-tris(hydroxymethyl)cyclohexyl]methanol
CID 59628186
2-[2-[[2-(1,1-Difluoroethyl)-4,5-diethyl-1,2,3,3,4,5-hexafluorocyclohexyl]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethanol
CID 89593538
3-[[2-[Difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5-hexafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol
CID 89811982
1-(3,4-Dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147560
3-(2,2-Difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol
CID 103147872

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
The IUPAC name of 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol (CID 59628190) is 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol.
What is the SMILES notation for 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
The canonical SMILES for 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol is CC1(F)C(C)(F)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C1(F)F.
What is the InChIKey of 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
The InChIKey is FMMITBGTWIDINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F20O4/c1-5(17)6(2,18)12(27,28)10(24,16(35,36)40-14(31,32)8(21,22)4-38)9(23,11(5,25)26)15(33,34)39-13(29,30)7(19,20)3-37/h37-38H,3-4H2,1-2H3.
What are the key properties of 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol has a molecular weight of 648.23 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,3,3,4,5,6,6-octafluoro-4,5-dimethylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol is sourced from PubChem (CID 59628190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).