2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

C12H14BrFN4 — CID 65360132

IUPAC2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCNC(Cc1ccc(F)cc1Br)c1ncn[nH]1
InChIInChI=1S/C12H14BrFN4/c1-2-15-11(12-16-7-17-18-12)5-8-3-4-9(14)6-10(8)13/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18)
InChIKeySKHVKBZYRRCYLU-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.60
Rot. Bonds5

About 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 65360132) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID65360132
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCNC(Cc1ccc(F)cc1Br)c1ncn[nH]1
InChIInChI=1S/C12H14BrFN4/c1-2-15-11(12-16-7-17-18-12)5-8-3-4-9(14)6-10(8)13/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18)
InChIKeySKHVKBZYRRCYLU-UHFFFAOYSA-N
XLogP2.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360793
N-[2-(4-fluoro-2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 114347986
2-(2-bromo-4-fluorophenyl)-1-(2-bromo-5-fluorophenyl)-N-ethylethanamine
CID 115843155
2-(2-bromo-4-fluorophenyl)-1-(2,5-difluorophenyl)-N-ethylethanamine
CID 63673611
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-pyrazin-2-ylethanamine
CID 62600046
2-(2-bromo-4-fluorophenyl)-1-(3-bromo-2-methylphenyl)-N-ethylethanamine
CID 115843094
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 115843076
2-(2-bromo-4-fluorophenyl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 63414075
2-(2,5-dimethylphenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65360450
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(5-ethylthiophen-2-yl)ethanamine
CID 115843203
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103040125
1-(2-bromo-4-fluorophenyl)-N-ethyl-3-methylbutan-2-amine
CID 62600953

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 65360132) is 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is CCNC(Cc1ccc(F)cc1Br)c1ncn[nH]1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is SKHVKBZYRRCYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-2-15-11(12-16-7-17-18-12)5-8-3-4-9(14)6-10(8)13/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18).
What are the key properties of 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 313.17 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 65360132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).