N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide

C9H12F3N3O2 — CID 85349244

IUPACN-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCCCC(=O)C=[N+]=[N-])C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-15(8(17)9(10,11)12)5-3-2-4-7(16)6-14-13/h6H,2-5H2,1H3
InChIKeyGCOIVZGIPJWGKT-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.05
Rot. Bonds6

About N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide

N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 85349244) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID85349244
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCCCC(=O)C=[N+]=[N-])C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-15(8(17)9(10,11)12)5-3-2-4-7(16)6-14-13/h6H,2-5H2,1H3
InChIKeyGCOIVZGIPJWGKT-UHFFFAOYSA-N
XLogP1.05
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-methyl-N-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 58971605
2,2,2-trifluoro-N-methyl-N-[2-[methyl-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]acetamide
CID 91721400
N-methylhex-5-en-1-amine;2,2,2-trifluoro-N-hex-5-enyl-N-methylacetamide
CID 158997171
ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate
CID 85295275
N-ethyl-2,2,2-trifluoro-N-methylacetamide
CID 57170952
N-(3-amino-4-methylpentyl)-2,2,2-trifluoro-N-methylacetamide
CID 81483985
chloro-[methyl-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethyl]amino]phosphinate
CID 148550048
2-chloro-2,2-difluoro-N-methyl-N-propylacetamide
CID 131223041
tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate
CID 11109736
2,2,2-trifluoro-N-methyl-N-[(E)-6-[2,4,6-tri(propan-2-yl)phenyl]sulfinylhex-5-enyl]acetamide
CID 14564846
27-(dimethylamino)heptacos-1-en-3-one
CID 139647791
(4-diazo-3-oxobutyl)urea
CID 71410069

Frequently Asked Questions

What is the IUPAC name of N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide (CID 85349244) is N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide is CN(CCCCC(=O)C=[N+]=[N-])C(=O)C(F)(F)F.
What is the InChIKey of N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is GCOIVZGIPJWGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-15(8(17)9(10,11)12)5-3-2-4-7(16)6-14-13/h6H,2-5H2,1H3.
What are the key properties of N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide?
N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 251.21 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-diazo-5-oxohexyl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 85349244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).