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

C10H8F10INO3 — CID 172773938

IUPAC4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
SMILESO=C(OCCCCI)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C10H8F10INO3/c11-6(12,5(23)24-4-2-1-3-21)22-7(13,14)9(17,18)25-10(19,20)8(22,15)16/h1-4H2
InChIKeyNIGYJTUXGIQJJN-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.04
Rot. Bonds6

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

4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate (PubChem CID 172773938) has the molecular formula C10H8F10INO3 and a molecular weight of 507.06 g/mol. Its IUPAC name is 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate.

Molecular Properties

Compound Name4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
PubChem CID172773938
Molecular FormulaC10H8F10INO3
Molecular Weight507.06 g/mol
Exact Mass506.94
IUPAC Name4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
SMILESO=C(OCCCCI)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C10H8F10INO3/c11-6(12,5(23)24-4-2-1-3-21)22-7(13,14)9(17,18)25-10(19,20)8(22,15)16/h1-4H2
InChIKeyNIGYJTUXGIQJJN-UHFFFAOYSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate with MolForge

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Related Compounds

4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
potassium 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate
CID 4220247
4-iodobutyl propanoate
CID 11780110
dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
3-tribromosilylpropyl 2,2,2-trifluoroacetate
CID 87294276
3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
CID 118953432
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
3-[hydroxy(dimethyl)silyl]propyl 2-bromo-2-methylpropanoate
CID 139211567
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391

Frequently Asked Questions

What is the IUPAC name of 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The IUPAC name of 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate (CID 172773938) is 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate.
What is the SMILES notation for 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The canonical SMILES for 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate is O=C(OCCCCI)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The InChIKey is NIGYJTUXGIQJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F10INO3/c11-6(12,5(23)24-4-2-1-3-21)22-7(13,14)9(17,18)25-10(19,20)8(22,15)16/h1-4H2.
What are the key properties of 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate has a molecular weight of 507.06 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate is sourced from PubChem (CID 172773938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).