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

C15H9F21O4 — CID 59628189

IUPAC3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol
SMILESCC1(F)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C1(F)F
InChIInChI=1S/C15H9F21O4/c1-4(16)9(23,24)7(21,14(33,34)39-12(29,30)5(17,18)2-37)11(27,28)8(22,10(4,25)26)15(35,36)40-13(31,32)6(19,20)3-38/h37-38H,2-3H2,1H3
InChIKeyVYYRHANWCUVZTA-UHFFFAOYSA-N
MW652.19 g/mol
LogP5.71
Rot. Bonds10

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

3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol (PubChem CID 59628189) has the molecular formula C15H9F21O4 and a molecular weight of 652.19 g/mol. Its IUPAC name is 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol.

Molecular Properties

Compound Name3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol
PubChem CID59628189
Molecular FormulaC15H9F21O4
Molecular Weight652.19 g/mol
Exact Mass652.02
IUPAC Name3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol
SMILESCC1(F)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C1(F)F
InChIInChI=1S/C15H9F21O4/c1-4(16)9(23,24)7(21,14(33,34)39-12(29,30)5(17,18)2-37)11(27,28)8(22,10(4,25)26)15(35,36)40-13(31,32)6(19,20)3-38/h37-38H,2-3H2,1H3
InChIKeyVYYRHANWCUVZTA-UHFFFAOYSA-N
XLogP5.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
The IUPAC name of 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol (CID 59628189) is 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol.
What is the SMILES notation for 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
The canonical SMILES for 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol is CC1(F)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C(F)(F)C(F)(C(F)(F)OC(F)(F)C(F)(F)CO)C1(F)F.
What is the InChIKey of 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
The InChIKey is VYYRHANWCUVZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F21O4/c1-4(16)9(23,24)7(21,14(33,34)39-12(29,30)5(17,18)2-37)11(27,28)8(22,10(4,25)26)15(35,36)40-13(31,32)6(19,20)3-38/h37-38H,2-3H2,1H3.
What are the key properties of 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol?
3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol has a molecular weight of 652.19 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-1,2,2,3,4,4,5,6,6-nonafluoro-5-methylcyclohexyl]-difluoromethoxy]-2,2,3,3-tetrafluoropropan-1-ol is sourced from PubChem (CID 59628189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).