2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C13H15BrFN3 — CID 28938789

IUPAC2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFN3/c1-8-11(9(2)18(3)17-8)7-16-13-5-4-10(15)6-12(13)14/h4-6,16H,7H2,1-3H3
InChIKeyATVMSBFGGRIMEU-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.55
Rot. Bonds3

About 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 28938789) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID28938789
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFN3/c1-8-11(9(2)18(3)17-8)7-16-13-5-4-10(15)6-12(13)14/h4-6,16H,7H2,1-3H3
InChIKeyATVMSBFGGRIMEU-UHFFFAOYSA-N
XLogP3.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78971573
5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 79242452
5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 107286391
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 79042080
3,5-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 112675968
5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107929104
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
2-(2,4-difluorophenyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 111334389

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 28938789) is 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(C)c1CNc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is ATVMSBFGGRIMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-8-11(9(2)18(3)17-8)7-16-13-5-4-10(15)6-12(13)14/h4-6,16H,7H2,1-3H3.
What are the key properties of 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 312.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 28938789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).