3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine

C5H6F5N3 — CID 91570058

IUPAC3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine
SMILESC/N=N/N=CCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5N3/c1-11-13-12-3-2-4(6,7)5(8,9)10/h3H,2H2,1H3/b12-3?,13-11+
InChIKeyLSVXRXCFRCTQEZ-KJQUKPIUSA-N
MW203.11 g/mol
LogP2.64
Rot. Bonds3

About 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine

3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine (PubChem CID 91570058) has the molecular formula C5H6F5N3 and a molecular weight of 203.11 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine
PubChem CID91570058
Molecular FormulaC5H6F5N3
Molecular Weight203.11 g/mol
Exact Mass203.05
IUPAC Name3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine
SMILESC/N=N/N=CCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5N3/c1-11-13-12-3-2-4(6,7)5(8,9)10/h3H,2H2,1H3/b12-3?,13-11+
InChIKeyLSVXRXCFRCTQEZ-KJQUKPIUSA-N
XLogP2.64
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.11
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine with MolForge

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Related Compounds

N'-(methyldiazenyl)methanimidamide
CID 142271782
4,4,5,5,5-pentafluoropent-1-ene;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
CID 88765155
(4E)-1-chloro-4-[(Z)-[4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-3-hydroxybutylidene]hydrazinylidene]-2-[chloro(difluoro)methyl]-1,1-difluorobutan-2-ol
CID 98559766
ethane;1,1,1,2,2,3-hexafluoropropane
CID 143490804
methane;1,1,1,2,3,3,5,5-octafluoro-2-methylhexane
CID 161475388
5,5,6,6,6-pentafluorohex-2-enoate
CID 53429838
1,1,1,2,2,3,3,5,5,6,6-undecafluorooctane
CID 59211709
1,1,1,2,2,5,5,6,6,9,9,10,10,10-tetradecafluorodecane
CID 607523
1,1,1,2,2-pentafluoro-3-methoxypropane
CID 2776015
1,1,1,2,3,3-hexafluorohex-5-en-2-ol
CID 23508681
1,1,1,2,2,3-hexafluoropropane;trimethoxysilane
CID 175523544
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridec-1-ene
CID 11249951

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine?
The IUPAC name of 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine (CID 91570058) is 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine?
The canonical SMILES for 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine is C/N=N/N=CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine?
The InChIKey is LSVXRXCFRCTQEZ-KJQUKPIUSA-N. The full InChI is InChI=1S/C5H6F5N3/c1-11-13-12-3-2-4(6,7)5(8,9)10/h3H,2H2,1H3/b12-3?,13-11+.
What are the key properties of 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine?
3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine has a molecular weight of 203.11 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-N-(methyldiazenyl)butan-1-imine is sourced from PubChem (CID 91570058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).