2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

C13H16F3N3O4 — CID 5569

IUPAC2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChIKeyZSDSQXJSNMTJDA-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.15
Rot. Bonds7

About 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline (PubChem CID 5569) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
PubChem CID5569
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChIKeyZSDSQXJSNMTJDA-UHFFFAOYSA-N
XLogP4.15
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 15959330
2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
CID 54538994
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine
CID 163154414
1-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]propyl N-methylcarbamate
CID 88836588
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline (CID 5569) is 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline is CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
The InChIKey is ZSDSQXJSNMTJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline has a molecular weight of 335.28 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).