1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine

C8H10F3N5O2 — CID 19778827

IUPAC1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine
SMILESNc1ccc(N(N)N)c([N+](=O)[O-])c1CC(F)(F)F
InChIInChI=1S/C8H10F3N5O2/c9-8(10,11)3-4-5(12)1-2-6(15(13)14)7(4)16(17)18/h1-2H,3,12-14H2
InChIKeyUATJOTGQEVYFTF-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.84
Rot. Bonds3

About 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine

1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine (PubChem CID 19778827) has the molecular formula C8H10F3N5O2 and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine
PubChem CID19778827
Molecular FormulaC8H10F3N5O2
Molecular Weight265.19 g/mol
Exact Mass265.08
IUPAC Name1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine
SMILESNc1ccc(N(N)N)c([N+](=O)[O-])c1CC(F)(F)F
InChIInChI=1S/C8H10F3N5O2/c9-8(10,11)3-4-5(12)1-2-6(15(13)14)7(4)16(17)18/h1-2H,3,12-14H2
InChIKeyUATJOTGQEVYFTF-UHFFFAOYSA-N
XLogP0.84
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The IUPAC name of 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine (CID 19778827) is 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine is Nc1ccc(N(N)N)c([N+](=O)[O-])c1CC(F)(F)F.
What is the InChIKey of 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The InChIKey is UATJOTGQEVYFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O2/c9-8(10,11)3-4-5(12)1-2-6(15(13)14)7(4)16(17)18/h1-2H,3,12-14H2.
What are the key properties of 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine has a molecular weight of 265.19 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diamino-2-nitro-3-(2,2,2-trifluoroethyl)benzene-1,4-diamine is sourced from PubChem (CID 19778827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).