3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline

C19H15F3N4O2 — CID 25134109

IUPAC3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(N(Cc2ccccn2)Cc2ccccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)14-9-17(11-18(10-14)26(27)28)25(12-15-5-1-3-7-23-15)13-16-6-2-4-8-24-16/h1-11H,12-13H2
InChIKeyBSUGMVBVXBESKA-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.61
Rot. Bonds6

About 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline

3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline (PubChem CID 25134109) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline
PubChem CID25134109
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(N(Cc2ccccn2)Cc2ccccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)14-9-17(11-18(10-14)26(27)28)25(12-15-5-1-3-7-23-15)13-16-6-2-4-8-24-16/h1-11H,12-13H2
InChIKeyBSUGMVBVXBESKA-UHFFFAOYSA-N
XLogP4.61
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
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-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline (CID 25134109) is 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(N(Cc2ccccn2)Cc2ccccn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline?
The InChIKey is BSUGMVBVXBESKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-19(21,22)14-9-17(11-18(10-14)26(27)28)25(12-15-5-1-3-7-23-15)13-16-6-2-4-8-24-16/h1-11H,12-13H2.
What are the key properties of 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline?
3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline has a molecular weight of 388.35 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 25134109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).