3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline

C9H7F3N6O4 — CID 12895354

IUPAC3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N=[N+]=[N-])c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N6O4/c1-16(2)7-5(17(19)20)3-4(9(10,11)12)6(14-15-13)8(7)18(21)22/h3H,1-2H3
InChIKeyQJQTYPGNGXEDPO-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.53
Rot. Bonds4

About 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline

3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 12895354) has the molecular formula C9H7F3N6O4 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID12895354
Molecular FormulaC9H7F3N6O4
Molecular Weight320.19 g/mol
Exact Mass320.05
IUPAC Name3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N=[N+]=[N-])c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N6O4/c1-16(2)7-5(17(19)20)3-4(9(10,11)12)6(14-15-13)8(7)18(21)22/h3H,1-2H3
InChIKeyQJQTYPGNGXEDPO-UHFFFAOYSA-N
XLogP3.53
TPSA138.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-azido-1,3,5-tris(trifluoromethyl)benzene
CID 154016237
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
N,N-dimethyl-2-nitro-6-(trifluoromethyl)aniline
CID 164822565
N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine
CID 88738949
N-methyl-N-[2-nitro-4,6-bis(trifluoromethyl)phenyl]carbamate
CID 88820291
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
1-azido-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 151071541
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
2-azido-1,5-dibromo-3-methyl-4-nitrobenzene
CID 169325406
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468

Frequently Asked Questions

What is the IUPAC name of 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline (CID 12895354) is 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline is CN(C)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N=[N+]=[N-])c1[N+](=O)[O-].
What is the InChIKey of 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is QJQTYPGNGXEDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N6O4/c1-16(2)7-5(17(19)20)3-4(9(10,11)12)6(14-15-13)8(7)18(21)22/h3H,1-2H3.
What are the key properties of 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 320.19 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 12895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).