2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride

C8F16N2O — CID 91695023

IUPAC2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride
SMILESO=C(F)C(F)(F)N1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8F16N2O/c9-1(27)2(10,11)25-4(14,15)3(12,13)5(16,17)26(8(22,23)24)7(20,21)6(25,18)19
InChIKeyCEYWCUZNMXKYEE-UHFFFAOYSA-N
MW444.07 g/mol
LogP4.22
Rot. Bonds2

About 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride

2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride (PubChem CID 91695023) has the molecular formula C8F16N2O and a molecular weight of 444.07 g/mol. Its IUPAC name is 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride.

Molecular Properties

Compound Name2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride
PubChem CID91695023
Molecular FormulaC8F16N2O
Molecular Weight444.07 g/mol
Exact Mass443.98
IUPAC Name2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride
SMILESO=C(F)C(F)(F)N1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8F16N2O/c9-1(27)2(10,11)25-4(14,15)3(12,13)5(16,17)26(8(22,23)24)7(20,21)6(25,18)19
InChIKeyCEYWCUZNMXKYEE-UHFFFAOYSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.07
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride?
The IUPAC name of 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride (CID 91695023) is 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride.
What is the SMILES notation for 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride?
The canonical SMILES for 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride is O=C(F)C(F)(F)N1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride?
The InChIKey is CEYWCUZNMXKYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16N2O/c9-1(27)2(10,11)25-4(14,15)3(12,13)5(16,17)26(8(22,23)24)7(20,21)6(25,18)19.
What are the key properties of 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride?
2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride has a molecular weight of 444.07 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride is sourced from PubChem (CID 91695023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).