(Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine

C10H11F3N4O2 — CID 22450565

IUPAC(Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(/NCc1cccnc1)NCC(F)(F)F
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)7-16-9(6-17(18)19)15-5-8-2-1-3-14-4-8/h1-4,6,15-16H,5,7H2/b9-6-
InChIKeyORJDWGBGALBZIS-TWGQIWQCSA-N
MW276.22 g/mol
LogP1.40
Rot. Bonds6

About (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine

(Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine (PubChem CID 22450565) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
PubChem CID22450565
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name(Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(/NCc1cccnc1)NCC(F)(F)F
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)7-16-9(6-17(18)19)15-5-8-2-1-3-14-4-8/h1-4,6,15-16H,5,7H2/b9-6-
InChIKeyORJDWGBGALBZIS-TWGQIWQCSA-N
XLogP1.40
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The IUPAC name of (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine (CID 22450565) is (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine.
What is the SMILES notation for (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The canonical SMILES for (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine is O=[N+]([O-])/C=C(/NCc1cccnc1)NCC(F)(F)F.
What is the InChIKey of (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The InChIKey is ORJDWGBGALBZIS-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c11-10(12,13)7-16-9(6-17(18)19)15-5-8-2-1-3-14-4-8/h1-4,6,15-16H,5,7H2/b9-6-.
What are the key properties of (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
(Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine has a molecular weight of 276.22 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-nitro-1-N-(pyridin-3-ylmethyl)-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine is sourced from PubChem (CID 22450565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).