3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol

C8H5F12NO2 — CID 129188949

IUPAC3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol
SMILESOCC(C(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C8H5F12NO2/c9-3(2(1-22)4(10,11)12)21-5(13,14)7(17,18)23-8(19,20)6(21,15)16/h2-3,22H,1H2
InChIKeyHJFSZFLHZLZMIK-UHFFFAOYSA-N
MW375.11 g/mol
LogP3.16
Rot. Bonds3

About 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol

3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol (PubChem CID 129188949) has the molecular formula C8H5F12NO2 and a molecular weight of 375.11 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol
PubChem CID129188949
Molecular FormulaC8H5F12NO2
Molecular Weight375.11 g/mol
Exact Mass375.01
IUPAC Name3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol
SMILESOCC(C(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C8H5F12NO2/c9-3(2(1-22)4(10,11)12)21-5(13,14)7(17,18)23-8(19,20)6(21,15)16/h2-3,22H,1H2
InChIKeyHJFSZFLHZLZMIK-UHFFFAOYSA-N
XLogP3.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.11
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol (CID 129188949) is 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol is OCC(C(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol?
The InChIKey is HJFSZFLHZLZMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F12NO2/c9-3(2(1-22)4(10,11)12)21-5(13,14)7(17,18)23-8(19,20)6(21,15)16/h2-3,22H,1H2.
What are the key properties of 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol?
3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol has a molecular weight of 375.11 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[fluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]propan-1-ol is sourced from PubChem (CID 129188949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).