2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline

C14H17BrFN3 — CID 64801409

IUPAC2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
SMILESCCC(C)n1ccc(CNc2ccc(F)cc2Br)n1
InChIInChI=1S/C14H17BrFN3/c1-3-10(2)19-7-6-12(18-19)9-17-14-5-4-11(16)8-13(14)15/h4-8,10,17H,3,9H2,1-2H3
InChIKeyJAWGLWDRMPNYKU-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.37
Rot. Bonds5

About 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline

2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline (PubChem CID 64801409) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
PubChem CID64801409
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
SMILESCCC(C)n1ccc(CNc2ccc(F)cc2Br)n1
InChIInChI=1S/C14H17BrFN3/c1-3-10(2)19-7-6-12(18-19)9-17-14-5-4-11(16)8-13(14)15/h4-8,10,17H,3,9H2,1-2H3
InChIKeyJAWGLWDRMPNYKU-UHFFFAOYSA-N
XLogP4.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
CID 81292942
5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
[1-(2-bromo-4-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312566
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64772172

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline (CID 64801409) is 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline is CCC(C)n1ccc(CNc2ccc(F)cc2Br)n1.
What is the InChIKey of 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline?
The InChIKey is JAWGLWDRMPNYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-10(2)19-7-6-12(18-19)9-17-14-5-4-11(16)8-13(14)15/h4-8,10,17H,3,9H2,1-2H3.
What are the key properties of 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline?
2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline has a molecular weight of 326.21 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 64801409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).