3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine

C13H10F3N3O2 — CID 10017507

IUPAC3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)10-4-2-1-3-9(10)7-18-11-5-6-17-8-12(11)19(20)21/h1-6,8H,7H2,(H,17,18)
InChIKeyXXBITAJIWRRZFN-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.62
Rot. Bonds4

About 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine

3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine (PubChem CID 10017507) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine.

Molecular Properties

Compound Name3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine
PubChem CID10017507
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)10-4-2-1-3-9(10)7-18-11-5-6-17-8-12(11)19(20)21/h1-6,8H,7H2,(H,17,18)
InChIKeyXXBITAJIWRRZFN-UHFFFAOYSA-N
XLogP3.62
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.62
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 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine?
The IUPAC name of 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine (CID 10017507) is 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine.
What is the SMILES notation for 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine?
The canonical SMILES for 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine is O=[N+]([O-])c1cnccc1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine?
The InChIKey is XXBITAJIWRRZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)10-4-2-1-3-9(10)7-18-11-5-6-17-8-12(11)19(20)21/h1-6,8H,7H2,(H,17,18).
What are the key properties of 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine?
3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine has a molecular weight of 297.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine is sourced from PubChem (CID 10017507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).