N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C13H16BrFN4 — CID 86804123

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCC(Cn1cncn1)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN4/c1-9(6-19-8-16-7-17-19)18-10(2)12-4-3-11(14)5-13(12)15/h3-5,7-10,18H,6H2,1-2H3
InChIKeyCREVIBIUOQMETR-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.92
Rot. Bonds5

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 86804123) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID86804123
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCC(Cn1cncn1)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN4/c1-9(6-19-8-16-7-17-19)18-10(2)12-4-3-11(14)5-13(12)15/h3-5,7-10,18H,6H2,1-2H3
InChIKeyCREVIBIUOQMETR-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 86804123) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is CC(Cn1cncn1)NC(C)c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is CREVIBIUOQMETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-9(6-19-8-16-7-17-19)18-10(2)12-4-3-11(14)5-13(12)15/h3-5,7-10,18H,6H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 327.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 86804123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).