N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

C13H12F3N5O2 — CID 20601378

IUPACN'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ccc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C13H12F3N5O2/c14-13(15,16)9-1-3-11(19-7-9)17-5-6-18-12-4-2-10(8-20-12)21(22)23/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20)
InChIKeyUUSBYVCFXUHPEC-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.93
Rot. Bonds6

About N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 20601378) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
PubChem CID20601378
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC NameN'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ccc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C13H12F3N5O2/c14-13(15,16)9-1-3-11(19-7-9)17-5-6-18-12-4-2-10(8-20-12)21(22)23/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20)
InChIKeyUUSBYVCFXUHPEC-UHFFFAOYSA-N
XLogP2.93
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (CID 20601378) is N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ccc(C(F)(F)F)cn2)nc1.
What is the InChIKey of N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is UUSBYVCFXUHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c14-13(15,16)9-1-3-11(19-7-9)17-5-6-18-12-4-2-10(8-20-12)21(22)23/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20).
What are the key properties of N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 327.27 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-nitro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 20601378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).