1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine

C9H10F3N5O4 — CID 20509642

IUPAC1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine
SMILESCN(C)c1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1C(F)(F)F
InChIInChI=1S/C9H10F3N5O4/c1-15(2)6-3(9(10,11)12)4(13)7(16(18)19)5(14)8(6)17(20)21/h13-14H2,1-2H3
InChIKeyHHECGAJSDJLHIO-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.75
Rot. Bonds3

About 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine

1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine (PubChem CID 20509642) has the molecular formula C9H10F3N5O4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine
PubChem CID20509642
Molecular FormulaC9H10F3N5O4
Molecular Weight309.20 g/mol
Exact Mass309.07
IUPAC Name1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine
SMILESCN(C)c1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1C(F)(F)F
InChIInChI=1S/C9H10F3N5O4/c1-15(2)6-3(9(10,11)12)4(13)7(16(18)19)5(14)8(6)17(20)21/h13-14H2,1-2H3
InChIKeyHHECGAJSDJLHIO-UHFFFAOYSA-N
XLogP1.75
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine?
The IUPAC name of 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine (CID 20509642) is 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine.
What is the SMILES notation for 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine?
The canonical SMILES for 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine is CN(C)c1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1C(F)(F)F.
What is the InChIKey of 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine?
The InChIKey is HHECGAJSDJLHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O4/c1-15(2)6-3(9(10,11)12)4(13)7(16(18)19)5(14)8(6)17(20)21/h13-14H2,1-2H3.
What are the key properties of 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine?
1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine has a molecular weight of 309.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3,5-triamine is sourced from PubChem (CID 20509642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).