3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine

C9H9F3N4O2 — CID 114159816

IUPAC3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C9H9F3N4O2/c10-9(11,12)8(3-4-8)15-7-5(16(17)18)1-2-6(13)14-7/h1-2H,3-4H2,(H3,13,14,15)
InChIKeyQOLMPCNBMIEUGD-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.08
Rot. Bonds3

About 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine

3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine (PubChem CID 114159816) has the molecular formula C9H9F3N4O2 and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine
PubChem CID114159816
Molecular FormulaC9H9F3N4O2
Molecular Weight262.19 g/mol
Exact Mass262.07
IUPAC Name3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C9H9F3N4O2/c10-9(11,12)8(3-4-8)15-7-5(16(17)18)1-2-6(13)14-7/h1-2H,3-4H2,(H3,13,14,15)
InChIKeyQOLMPCNBMIEUGD-UHFFFAOYSA-N
XLogP2.08
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.08
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 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine?
The IUPAC name of 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine (CID 114159816) is 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine is Nc1ccc([N+](=O)[O-])c(NC2(C(F)(F)F)CC2)n1.
What is the InChIKey of 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine?
The InChIKey is QOLMPCNBMIEUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2/c10-9(11,12)8(3-4-8)15-7-5(16(17)18)1-2-6(13)14-7/h1-2H,3-4H2,(H3,13,14,15).
What are the key properties of 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine?
3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine has a molecular weight of 262.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,6-diamine is sourced from PubChem (CID 114159816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).