N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine

C15H15BrF2N2O — CID 115938017

IUPACN-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine
SMILESCC(NCc1cccc(Br)n1)c1ccccc1OC(F)F
InChIInChI=1S/C15H15BrF2N2O/c1-10(19-9-11-5-4-8-14(16)20-11)12-6-2-3-7-13(12)21-15(17)18/h2-8,10,15,19H,9H2,1H3
InChIKeyBICPPYOXEIZDLW-UHFFFAOYSA-N
MW357.20 g/mol
LogP4.30
Rot. Bonds6

About N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine

N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine (PubChem CID 115938017) has the molecular formula C15H15BrF2N2O and a molecular weight of 357.20 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine
PubChem CID115938017
Molecular FormulaC15H15BrF2N2O
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine
SMILESCC(NCc1cccc(Br)n1)c1ccccc1OC(F)F
InChIInChI=1S/C15H15BrF2N2O/c1-10(19-9-11-5-4-8-14(16)20-11)12-6-2-3-7-13(12)21-15(17)18/h2-8,10,15,19H,9H2,1H3
InChIKeyBICPPYOXEIZDLW-UHFFFAOYSA-N
XLogP4.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine (CID 115938017) is N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine is CC(NCc1cccc(Br)n1)c1ccccc1OC(F)F.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine?
The InChIKey is BICPPYOXEIZDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF2N2O/c1-10(19-9-11-5-4-8-14(16)20-11)12-6-2-3-7-13(12)21-15(17)18/h2-8,10,15,19H,9H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine?
N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine has a molecular weight of 357.20 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 115938017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).