octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate

C14H17F10NO3 — CID 11112922

IUPACoctan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
SMILESCCCCCCC(C)OC(=O)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C14H17F10NO3/c1-3-4-5-6-7-8(2)27-9(26)10(15,16)25-11(17,18)13(21,22)28-14(23,24)12(25,19)20/h8H,3-7H2,1-2H3
InChIKeyKHBSOSFOLLTCCF-UHFFFAOYSA-N
MW437.27 g/mol
LogP5.18
Rot. Bonds8

About octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate

octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate (PubChem CID 11112922) has the molecular formula C14H17F10NO3 and a molecular weight of 437.27 g/mol. Its IUPAC name is octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate.

Molecular Properties

Compound Nameoctan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
PubChem CID11112922
Molecular FormulaC14H17F10NO3
Molecular Weight437.27 g/mol
Exact Mass437.10
IUPAC Nameoctan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
SMILESCCCCCCC(C)OC(=O)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C14H17F10NO3/c1-3-4-5-6-7-8(2)27-9(26)10(15,16)25-11(17,18)13(21,22)28-14(23,24)12(25,19)20/h8H,3-7H2,1-2H3
InChIKeyKHBSOSFOLLTCCF-UHFFFAOYSA-N
XLogP5.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.27
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The IUPAC name of octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate (CID 11112922) is octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate.
What is the SMILES notation for octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The canonical SMILES for octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate is CCCCCCC(C)OC(=O)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The InChIKey is KHBSOSFOLLTCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F10NO3/c1-3-4-5-6-7-8(2)27-9(26)10(15,16)25-11(17,18)13(21,22)28-14(23,24)12(25,19)20/h8H,3-7H2,1-2H3.
What are the key properties of octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate has a molecular weight of 437.27 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate is sourced from PubChem (CID 11112922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).