3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline

C12H12BrFN2 — CID 115909478

IUPAC3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C12H12BrFN2/c1-16-5-4-9(8-16)7-15-10-2-3-12(14)11(13)6-10/h2-6,8,15H,7H2,1H3
InChIKeyDLUGKMOTGVQSJT-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.54
Rot. Bonds3

About 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline

3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline (PubChem CID 115909478) has the molecular formula C12H12BrFN2 and a molecular weight of 283.14 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
PubChem CID115909478
Molecular FormulaC12H12BrFN2
Molecular Weight283.14 g/mol
Exact Mass282.02
IUPAC Name3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C12H12BrFN2/c1-16-5-4-9(8-16)7-15-10-2-3-12(14)11(13)6-10/h2-6,8,15H,7H2,1H3
InChIKeyDLUGKMOTGVQSJT-UHFFFAOYSA-N
XLogP3.54
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399139
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
N-[(1-methylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 66397431
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399550
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66397706
5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 115909466

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline (CID 115909478) is 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline is Cn1ccc(CNc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The InChIKey is DLUGKMOTGVQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2/c1-16-5-4-9(8-16)7-15-10-2-3-12(14)11(13)6-10/h2-6,8,15H,7H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline has a molecular weight of 283.14 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 115909478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).