3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline

C12H12BrFN2 — CID 82514596

IUPAC3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline
SMILESCc1cc(Br)c(C)n1-c1cc(N)ccc1F
InChIInChI=1S/C12H12BrFN2/c1-7-5-10(13)8(2)16(7)12-6-9(15)3-4-11(12)14/h3-6H,15H2,1-2H3
InChIKeyITXWDARXINSVBO-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.58
Rot. Bonds1

About 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline

3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline (PubChem CID 82514596) has the molecular formula C12H12BrFN2 and a molecular weight of 283.14 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline
PubChem CID82514596
Molecular FormulaC12H12BrFN2
Molecular Weight283.14 g/mol
Exact Mass282.02
IUPAC Name3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline
SMILESCc1cc(Br)c(C)n1-c1cc(N)ccc1F
InChIInChI=1S/C12H12BrFN2/c1-7-5-10(13)8(2)16(7)12-6-9(15)3-4-11(12)14/h3-6H,15H2,1-2H3
InChIKeyITXWDARXINSVBO-UHFFFAOYSA-N
XLogP3.58
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-2,5-dimethylpyrrol-1-yl)-3-fluoroaniline
CID 82514598
3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
CID 82514607
1-(5-amino-2-fluorophenyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;hydrochloride
CID 22050202
4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline
CID 82514612
3-(azetidin-1-yl)-4-fluoroaniline
CID 131275166
ethane;4-fluoro-3-methylaniline
CID 142250330
3-fluoro-4-(2-fluoro-4-methylphenyl)aniline
CID 90222645
CID 89134455
CID 89134455
4-fluoro-3-methylaniline;molecular hydrogen
CID 145121372
2-(5-amino-2-fluorophenyl)-5-bromoisoindole-1,3-dione
CID 43167704
1-(5-amino-2-fluorophenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62930708
3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline
CID 79678452

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline?
The IUPAC name of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline (CID 82514596) is 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline?
The canonical SMILES for 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline is Cc1cc(Br)c(C)n1-c1cc(N)ccc1F.
What is the InChIKey of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline?
The InChIKey is ITXWDARXINSVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2/c1-7-5-10(13)8(2)16(7)12-6-9(15)3-4-11(12)14/h3-6H,15H2,1-2H3.
What are the key properties of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline?
3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline has a molecular weight of 283.14 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline is sourced from PubChem (CID 82514596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).