1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

C13H16BrFN4 — CID 82962932

IUPAC1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NCCc1nncn1C)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN4/c1-9(11-7-10(14)3-4-12(11)15)16-6-5-13-18-17-8-19(13)2/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyYKWUSDLOLQJPRP-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.61
Rot. Bonds5

About 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (PubChem CID 82962932) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
PubChem CID82962932
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCC(NCCc1nncn1C)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN4/c1-9(11-7-10(14)3-4-12(11)15)16-6-5-13-18-17-8-19(13)2/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyYKWUSDLOLQJPRP-UHFFFAOYSA-N
XLogP2.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97230007
1-(5-bromo-2-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 82961644
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine
CID 63329032
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 81296835
1-(5-bromo-2-fluorophenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]ethanamine
CID 82963871
N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]ethyl]methanesulfonamide
CID 81333212
N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
CID 82962730
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112668618
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (CID 82962932) is 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is CC(NCCc1nncn1C)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The InChIKey is YKWUSDLOLQJPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-9(11-7-10(14)3-4-12(11)15)16-6-5-13-18-17-8-19(13)2/h3-4,7-9,16H,5-6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine has a molecular weight of 327.20 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 82962932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).