6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine

C18H14BrF3N4 — CID 86642865

IUPAC6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(Br)nc(N(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C18H14BrF3N4/c19-16-9-13(18(20,21)22)10-17(25-16)26(11-14-5-1-3-7-23-14)12-15-6-2-4-8-24-15/h1-10H,11-12H2
InChIKeyDEYQKEDFMAQGCW-UHFFFAOYSA-N
MW423.24 g/mol
LogP4.86
Rot. Bonds5

About 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine

6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 86642865) has the molecular formula C18H14BrF3N4 and a molecular weight of 423.24 g/mol. Its IUPAC name is 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID86642865
Molecular FormulaC18H14BrF3N4
Molecular Weight423.24 g/mol
Exact Mass422.04
IUPAC Name6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(Br)nc(N(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C18H14BrF3N4/c19-16-9-13(18(20,21)22)10-17(25-16)26(11-14-5-1-3-7-23-14)12-15-6-2-4-8-24-15/h1-10H,11-12H2
InChIKeyDEYQKEDFMAQGCW-UHFFFAOYSA-N
XLogP4.86
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine (CID 86642865) is 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cc(Br)nc(N(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DEYQKEDFMAQGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4/c19-16-9-13(18(20,21)22)10-17(25-16)26(11-14-5-1-3-7-23-14)12-15-6-2-4-8-24-15/h1-10H,11-12H2.
What are the key properties of 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 423.24 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis(pyridin-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 86642865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).