2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

C13H15BrFN3 — CID 103741861

IUPAC2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2c(F)cccc2Br)n1
InChIInChI=1S/C13H15BrFN3/c1-9(2)18-7-6-10(17-18)8-16-13-11(14)4-3-5-12(13)15/h3-7,9,16H,8H2,1-2H3
InChIKeyWLTOOSATYIBOHO-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.98
Rot. Bonds4

About 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (PubChem CID 103741861) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
PubChem CID103741861
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2c(F)cccc2Br)n1
InChIInChI=1S/C13H15BrFN3/c1-9(2)18-7-6-10(17-18)8-16-13-11(14)4-3-5-12(13)15/h3-7,9,16H,8H2,1-2H3
InChIKeyWLTOOSATYIBOHO-UHFFFAOYSA-N
XLogP3.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dichloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65469409
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
(1R)-1-(2-fluorophenyl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81380918
2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64772172
2-bromo-6-fluoro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)aniline
CID 103741882
3-(2-bromo-6-fluoroanilino)-2-methylpropanenitrile
CID 107599348
2,3-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773599
3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 113242506
4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103823368
(2R)-1-(2-bromo-6-fluoroanilino)propan-2-ol
CID 107599492
2-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64770909
1-(2,6-difluorophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 79522561

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (CID 103741861) is 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is CC(C)n1ccc(CNc2c(F)cccc2Br)n1.
What is the InChIKey of 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is WLTOOSATYIBOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-9(2)18-7-6-10(17-18)8-16-13-11(14)4-3-5-12(13)15/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 312.19 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 103741861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).