2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline

C12H12BrFN2 — CID 107633333

IUPAC2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2cc(F)ccc2Br)c1
InChIInChI=1S/C12H12BrFN2/c1-16-5-4-9(8-16)7-15-12-6-10(14)2-3-11(12)13/h2-6,8,15H,7H2,1H3
InChIKeyZLGXGCMJCDQFBM-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.54
Rot. Bonds3

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

2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline (PubChem CID 107633333) has the molecular formula C12H12BrFN2 and a molecular weight of 283.14 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
PubChem CID107633333
Molecular FormulaC12H12BrFN2
Molecular Weight283.14 g/mol
Exact Mass282.02
IUPAC Name2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2cc(F)ccc2Br)c1
InChIInChI=1S/C12H12BrFN2/c1-16-5-4-9(8-16)7-15-12-6-10(14)2-3-11(12)13/h2-6,8,15H,7H2,1H3
InChIKeyZLGXGCMJCDQFBM-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

2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66398559
3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 115909478
tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
CID 107240795
2-bromo-N-[[4-(difluoromethyl)phenyl]methyl]-5-fluoroaniline
CID 107632927
2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 107632988
2-bromo-5-fluoro-N-[[3-(methoxymethyl)phenyl]methyl]aniline
CID 103826024
N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline
CID 66400207
2-bromo-5-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 107633013
5-fluoro-2-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399856
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline (CID 107633333) is 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline is Cn1ccc(CNc2cc(F)ccc2Br)c1.
What is the InChIKey of 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The InChIKey is ZLGXGCMJCDQFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2/c1-16-5-4-9(8-16)7-15-12-6-10(14)2-3-11(12)13/h2-6,8,15H,7H2,1H3.
What are the key properties of 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
2-bromo-5-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 2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 107633333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).