3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide

C13H18BrFN2O — CID 115154702

IUPAC3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)C(C)(C)CN
InChIInChI=1S/C13H18BrFN2O/c1-13(2,8-16)12(18)17(3)7-9-6-10(14)4-5-11(9)15/h4-6H,7-8,16H2,1-3H3
InChIKeyDAFYLJUOUJHLBV-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.53
Rot. Bonds4

About 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide (PubChem CID 115154702) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
PubChem CID115154702
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)C(C)(C)CN
InChIInChI=1S/C13H18BrFN2O/c1-13(2,8-16)12(18)17(3)7-9-6-10(14)4-5-11(9)15/h4-6H,7-8,16H2,1-3H3
InChIKeyDAFYLJUOUJHLBV-UHFFFAOYSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154703
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115180686
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 115204975
2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 115181116
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005406
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide (CID 115154702) is 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide is CN(Cc1cc(Br)ccc1F)C(=O)C(C)(C)CN.
What is the InChIKey of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
The InChIKey is DAFYLJUOUJHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-13(2,8-16)12(18)17(3)7-9-6-10(14)4-5-11(9)15/h4-6H,7-8,16H2,1-3H3.
What are the key properties of 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide?
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide has a molecular weight of 317.20 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 115154702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).