N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine

C12H12BrFN4O2 — CID 62860170

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NCc2cc(Br)ccc2F)nc(OC)n1
InChIInChI=1S/C12H12BrFN4O2/c1-19-11-16-10(17-12(18-11)20-2)15-6-7-5-8(13)3-4-9(7)14/h3-5H,6H2,1-2H3,(H,15,16,17,18)
InChIKeyXGGDIZSIUSVURO-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.40
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine

N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine (PubChem CID 62860170) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
PubChem CID62860170
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NCc2cc(Br)ccc2F)nc(OC)n1
InChIInChI=1S/C12H12BrFN4O2/c1-19-11-16-10(17-12(18-11)20-2)15-6-7-5-8(13)3-4-9(7)14/h3-5H,6H2,1-2H3,(H,15,16,17,18)
InChIKeyXGGDIZSIUSVURO-UHFFFAOYSA-N
XLogP2.40
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine (CID 62860170) is N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine is COc1nc(NCc2cc(Br)ccc2F)nc(OC)n1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The InChIKey is XGGDIZSIUSVURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-19-11-16-10(17-12(18-11)20-2)15-6-7-5-8(13)3-4-9(7)14/h3-5H,6H2,1-2H3,(H,15,16,17,18).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine has a molecular weight of 343.16 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dimethoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 62860170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).