2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride

C10H7F14NO3 — CID 166785671

IUPAC2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride
SMILESCC(C)(F)C(F)(F)C(F)(F)ON(F)C(C(F)(F)F)C(F)(F)OC(F)(F)C(=O)F
InChIInChI=1S/C10H7F14NO3/c1-5(2,12)9(20,21)10(22,23)28-25(24)3(6(13,14)15)7(16,17)27-8(18,19)4(11)26/h3H,1-2H3
InChIKeyLOPJLSSXTZHKOJ-UHFFFAOYSA-N
MW455.14 g/mol
LogP4.71
Rot. Bonds9

About 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride

2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride (PubChem CID 166785671) has the molecular formula C10H7F14NO3 and a molecular weight of 455.14 g/mol. Its IUPAC name is 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride.

Molecular Properties

Compound Name2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride
PubChem CID166785671
Molecular FormulaC10H7F14NO3
Molecular Weight455.14 g/mol
Exact Mass455.02
IUPAC Name2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride
SMILESCC(C)(F)C(F)(F)C(F)(F)ON(F)C(C(F)(F)F)C(F)(F)OC(F)(F)C(=O)F
InChIInChI=1S/C10H7F14NO3/c1-5(2,12)9(20,21)10(22,23)28-25(24)3(6(13,14)15)7(16,17)27-8(18,19)4(11)26/h3H,1-2H3
InChIKeyLOPJLSSXTZHKOJ-UHFFFAOYSA-N
XLogP4.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.14
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride?
The IUPAC name of 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride (CID 166785671) is 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride.
What is the SMILES notation for 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride?
The canonical SMILES for 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride is CC(C)(F)C(F)(F)C(F)(F)ON(F)C(C(F)(F)F)C(F)(F)OC(F)(F)C(=O)F.
What is the InChIKey of 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride?
The InChIKey is LOPJLSSXTZHKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F14NO3/c1-5(2,12)9(20,21)10(22,23)28-25(24)3(6(13,14)15)7(16,17)27-8(18,19)4(11)26/h3H,1-2H3.
What are the key properties of 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride?
2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride has a molecular weight of 455.14 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1,1,3,3,3-pentafluoro-2-[fluoro-(1,1,2,2,3-pentafluoro-3-methylbutoxy)amino]propoxy]acetyl fluoride is sourced from PubChem (CID 166785671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).