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

C16H21BrFN3 — CID 114906672

IUPAC1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCNC(Cc1cc(CC)nn1C)c1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFN3/c1-4-12-9-13(21(3)20-12)10-16(19-5-2)14-7-6-11(17)8-15(14)18/h6-9,16,19H,4-5,10H2,1-3H3
InChIKeyXAHNTUNTNQZZLQ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.78
Rot. Bonds6

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

1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (PubChem CID 114906672) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
PubChem CID114906672
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCNC(Cc1cc(CC)nn1C)c1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFN3/c1-4-12-9-13(21(3)20-12)10-16(19-5-2)14-7-6-11(17)8-15(14)18/h6-9,16,19H,4-5,10H2,1-3H3
InChIKeyXAHNTUNTNQZZLQ-UHFFFAOYSA-N
XLogP3.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-chlorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104999243
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 107953245
1-(2,4-dibromophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 107946163
1-(3-bromo-2-chlorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104999176
[1-(2,4-dibromophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethyl]hydrazine
CID 107948325
1-(4-bromo-2-fluorophenyl)-N-ethylbutan-1-amine
CID 114906558
1-(4-bromo-2-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066396
1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 114906659
N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanamine
CID 105160183
1-(4-bromo-2-chlorophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104999104
N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105160090
N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2-methyl-4-pyridinyl)ethanamine
CID 106755498

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (CID 114906672) is 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is CCNC(Cc1cc(CC)nn1C)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The InChIKey is XAHNTUNTNQZZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-12-9-13(21(3)20-12)10-16(19-5-2)14-7-6-11(17)8-15(14)18/h6-9,16,19H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine has a molecular weight of 354.27 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 114906672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).