1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine

C16H21BrFN3 — CID 107953147

IUPAC1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2cccc(Br)c2F)n1
InChIInChI=1S/C16H21BrFN3/c1-4-11(2)21-9-8-12(20-21)10-15(19-3)13-6-5-7-14(17)16(13)18/h5-9,11,15,19H,4,10H2,1-3H3
InChIKeyDBIHZIPHTYVNCW-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.26
Rot. Bonds6

About 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine

1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine (PubChem CID 107953147) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
PubChem CID107953147
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2cccc(Br)c2F)n1
InChIInChI=1S/C16H21BrFN3/c1-4-11(2)21-9-8-12(20-21)10-15(19-3)13-6-5-7-14(17)16(13)18/h5-9,11,15,19H,4,10H2,1-3H3
InChIKeyDBIHZIPHTYVNCW-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine
CID 104989612
1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 107993553
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-fluorophenyl)-N-methylethanamine
CID 64785858
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-phenylethanamine
CID 64777420
1-(3-bromo-5-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 66425234
N-[1-(3-bromo-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 107953506
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine
CID 104989834
[1-(2-bromo-4-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312566
1-(3-bromo-2-fluorophenyl)-N-methyl-2-(5-methyl-2-pyridinyl)ethanamine
CID 107955465
2-(1-butan-2-ylpyrazol-3-yl)-1-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 105154754
[2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-3-methylphenyl)ethyl]hydrazine
CID 105312611
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,6-dimethyl-4-pyridinyl)-N-methylethanamine
CID 107503581

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine (CID 107953147) is 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine is CCC(C)n1ccc(CC(NC)c2cccc(Br)c2F)n1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
The InChIKey is DBIHZIPHTYVNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-11(2)21-9-8-12(20-21)10-15(19-3)13-6-5-7-14(17)16(13)18/h5-9,11,15,19H,4,10H2,1-3H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine?
1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine has a molecular weight of 354.27 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine is sourced from PubChem (CID 107953147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).