3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide

C12H16BrFN2O — CID 113409631

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O/c1-2-16-12(17)5-6-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyDAXZTGSZOMEHKE-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.20
Rot. Bonds6

About 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide

3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide (PubChem CID 113409631) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
PubChem CID113409631
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O/c1-2-16-12(17)5-6-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyDAXZTGSZOMEHKE-UHFFFAOYSA-N
XLogP2.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
3-amino-N-[(4-bromo-3-fluorophenyl)methyl]propanamide
CID 119307685
2-[(3-bromo-4-fluorophenyl)methylamino]-N-ethylacetamide
CID 43398957
3-(ethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 62833982
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide
CID 113409672
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 79882732
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
N-ethyl-3-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]propanamide
CID 173196459

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide (CID 113409631) is 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide is CCNC(=O)CCNCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide?
The InChIKey is DAXZTGSZOMEHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-2-16-12(17)5-6-15-8-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide?
3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide has a molecular weight of 303.18 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide is sourced from PubChem (CID 113409631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).