6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane

C8H4F13N3O — CID 162536028

IUPAC6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane
SMILES[N-]=[N+]=NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F13N3O/c9-3(10,1-2-23-24-22)4(11,12)5(13,14)7(18,19)25-8(20,21)6(15,16)17/h1-2H2
InChIKeyDSBROTXADAHNAE-UHFFFAOYSA-N
MW405.11 g/mol
LogP5.36
Rot. Bonds8

About 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane

6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane (PubChem CID 162536028) has the molecular formula C8H4F13N3O and a molecular weight of 405.11 g/mol. Its IUPAC name is 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane.

Molecular Properties

Compound Name6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane
PubChem CID162536028
Molecular FormulaC8H4F13N3O
Molecular Weight405.11 g/mol
Exact Mass405.01
IUPAC Name6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane
SMILES[N-]=[N+]=NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F13N3O/c9-3(10,1-2-23-24-22)4(11,12)5(13,14)7(18,19)25-8(20,21)6(15,16)17/h1-2H2
InChIKeyDSBROTXADAHNAE-UHFFFAOYSA-N
XLogP5.36
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.11
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-bromo-1,1-difluoropropane
CID 22571476
1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane
CID 11325674
1,1,1,2,2,3,3-heptafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propane
CID 10968705
1,1,1,2,2,3,3-heptafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propane;methane
CID 160879773
1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1,1,2,2,2-pentafluoroethoxy)hexane
CID 12829603
1,1,2,2,3,3,4,4-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-7,7-dimethyloctane
CID 168817953
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
10-azido-3,3,4,4,5,5,6,6,7,7,8-undecafluoro-8-(trifluoromethyl)dec-1-ene
CID 19768122
2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]hexan-1-ol
CID 54468451
3,3,4,4-tetrafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butan-1-ol
CID 131727974
6-azido-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-ol
CID 150637260
1,1-dichloro-4-(4,4-dichloro-1,1,2,2,3,3,4-heptafluorobutoxy)-1,2,2,3,3,4,4-heptafluorobutane
CID 22001044

Frequently Asked Questions

What is the IUPAC name of 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane?
The IUPAC name of 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane (CID 162536028) is 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane.
What is the SMILES notation for 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane?
The canonical SMILES for 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane is [N-]=[N+]=NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane?
The InChIKey is DSBROTXADAHNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F13N3O/c9-3(10,1-2-23-24-22)4(11,12)5(13,14)7(18,19)25-8(20,21)6(15,16)17/h1-2H2.
What are the key properties of 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane?
6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane has a molecular weight of 405.11 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2,2-pentafluoroethoxy)hexane is sourced from PubChem (CID 162536028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).