N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine

C13H14BrFN2 — CID 79091008

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2/c1-9-3-4-10(2)17(9)16-8-11-5-6-13(15)12(14)7-11/h3-7,16H,8H2,1-2H3
InChIKeyFXLGRUAKVIGEAD-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.75
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine (PubChem CID 79091008) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine
PubChem CID79091008
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2/c1-9-3-4-10(2)17(9)16-8-11-5-6-13(15)12(14)7-11/h3-7,16H,8H2,1-2H3
InChIKeyFXLGRUAKVIGEAD-UHFFFAOYSA-N
XLogP3.75
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
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CID 28984078
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
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3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866672
N-[(3-bromo-4-fluorophenyl)methyl]-6-fluoropyridin-2-amine
CID 113228051
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 43221213
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CID 107859065

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine (CID 79091008) is N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine is Cc1ccc(C)n1NCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
The InChIKey is FXLGRUAKVIGEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-9-3-4-10(2)17(9)16-8-11-5-6-13(15)12(14)7-11/h3-7,16H,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine has a molecular weight of 297.17 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dimethylpyrrol-1-amine is sourced from PubChem (CID 79091008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).