5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine

C12H8F3N3O2 — CID 67412415

IUPAC5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESNc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20/h1-6H,(H2,16,17)
InChIKeyISYRVTDBISMLBN-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.26
Rot. Bonds2

About 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine

5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 67412415) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID67412415
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESNc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20/h1-6H,(H2,16,17)
InChIKeyISYRVTDBISMLBN-UHFFFAOYSA-N
XLogP3.26
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine (CID 67412415) is 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine is Nc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is ISYRVTDBISMLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20/h1-6H,(H2,16,17).
What are the key properties of 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 283.21 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 67412415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).