1-[azido(difluoro)methyl]-4-nitrobenzene

C7H4F2N4O2 — CID 640461

IUPAC1-[azido(difluoro)methyl]-4-nitrobenzene
SMILES[N-]=[N+]=NC(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4F2N4O2/c8-7(9,11-12-10)5-1-3-6(4-2-5)13(14)15/h1-4H
InChIKeyCNGSKXHPJUNEQH-UHFFFAOYSA-N
MW214.13 g/mol
LogP2.95
Rot. Bonds3

About 1-[azido(difluoro)methyl]-4-nitrobenzene

1-[azido(difluoro)methyl]-4-nitrobenzene (PubChem CID 640461) has the molecular formula C7H4F2N4O2 and a molecular weight of 214.13 g/mol. Its IUPAC name is 1-[azido(difluoro)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[azido(difluoro)methyl]-4-nitrobenzene
PubChem CID640461
Molecular FormulaC7H4F2N4O2
Molecular Weight214.13 g/mol
Exact Mass214.03
IUPAC Name1-[azido(difluoro)methyl]-4-nitrobenzene
SMILES[N-]=[N+]=NC(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4F2N4O2/c8-7(9,11-12-10)5-1-3-6(4-2-5)13(14)15/h1-4H
InChIKeyCNGSKXHPJUNEQH-UHFFFAOYSA-N
XLogP2.95
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene
CID 15076537
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
4-nitro-N-[(Z)-2,2,2-trifluoroethylideneamino]aniline
CID 70056050
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
1,4-dinitrobenzene;nitrous acid
CID 174371180
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525

Frequently Asked Questions

What is the IUPAC name of 1-[azido(difluoro)methyl]-4-nitrobenzene?
The IUPAC name of 1-[azido(difluoro)methyl]-4-nitrobenzene (CID 640461) is 1-[azido(difluoro)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[azido(difluoro)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[azido(difluoro)methyl]-4-nitrobenzene is [N-]=[N+]=NC(F)(F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[azido(difluoro)methyl]-4-nitrobenzene?
The InChIKey is CNGSKXHPJUNEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N4O2/c8-7(9,11-12-10)5-1-3-6(4-2-5)13(14)15/h1-4H.
What are the key properties of 1-[azido(difluoro)methyl]-4-nitrobenzene?
1-[azido(difluoro)methyl]-4-nitrobenzene has a molecular weight of 214.13 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azido(difluoro)methyl]-4-nitrobenzene is sourced from PubChem (CID 640461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).