2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine

C12H13BrFN3 — CID 79709215

IUPAC2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(C(N)Cc2cc(F)cc(Br)c2)cn1
InChIInChI=1S/C12H13BrFN3/c1-17-7-9(6-16-17)12(15)4-8-2-10(13)5-11(14)3-8/h2-3,5-7,12H,4,15H2,1H3
InChIKeyQVLLCXIIKHCJLB-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.56
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine

2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 79709215) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID79709215
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(C(N)Cc2cc(F)cc(Br)c2)cn1
InChIInChI=1S/C12H13BrFN3/c1-17-7-9(6-16-17)12(15)4-8-2-10(13)5-11(14)3-8/h2-3,5-7,12H,4,15H2,1H3
InChIKeyQVLLCXIIKHCJLB-UHFFFAOYSA-N
XLogP2.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105228370
2-(3-bromo-5-fluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 105015396
2-(3-bromo-5-fluorophenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105015725
1-(1-methylpyrazol-4-yl)-2-pyridin-4-ylethanamine
CID 62551755
2-(3-bromo-5-fluorophenyl)-1-(furan-3-yl)ethanamine
CID 79709295
[1-(3-bromo-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105238664
1-(3-bromo-5-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethanamine
CID 104802830
2-(3-bromo-5-fluorophenyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 105169370
(1R)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 93094324
1-(3,4-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 62126805
2-(3-bromo-5-fluorophenyl)-1-(thiadiazol-5-yl)ethanamine
CID 105169436
2-(3-bromo-5-fluorophenyl)-1-naphthalen-2-ylethanamine
CID 79699816

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine (CID 79709215) is 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(C(N)Cc2cc(F)cc(Br)c2)cn1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is QVLLCXIIKHCJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-17-7-9(6-16-17)12(15)4-8-2-10(13)5-11(14)3-8/h2-3,5-7,12H,4,15H2,1H3.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 298.16 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 79709215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).