3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide

C12H15BrF2N2O — CID 106263370

IUPAC3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrF2N2O/c1-17(2)11(18)5-6-16-7-8-10(14)4-3-9(13)12(8)15/h3-4,16H,5-7H2,1-2H3
InChIKeyVBGHDEDZUHBECQ-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.30
Rot. Bonds5

About 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide

3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide (PubChem CID 106263370) has the molecular formula C12H15BrF2N2O and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide
PubChem CID106263370
Molecular FormulaC12H15BrF2N2O
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrF2N2O/c1-17(2)11(18)5-6-16-7-8-10(14)4-3-9(13)12(8)15/h3-4,16H,5-7H2,1-2H3
InChIKeyVBGHDEDZUHBECQ-UHFFFAOYSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
CID 106263872
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
2-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dimethylhydrazine
CID 106263667
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
3-[(4-fluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 60926375
N,N-dimethyl-3-[(2,4,5-trifluorophenyl)methylamino]propanamide
CID 103792850
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106263936
N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 106263898

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide (CID 106263370) is 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNCc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide?
The InChIKey is VBGHDEDZUHBECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O/c1-17(2)11(18)5-6-16-7-8-10(14)4-3-9(13)12(8)15/h3-4,16H,5-7H2,1-2H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide?
3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide has a molecular weight of 321.17 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 106263370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).