2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide

C13H18BrFN2O — CID 81422388

IUPAC2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNCc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-13(2,3)17-12(18)8-16-7-9-4-5-10(15)6-11(9)14/h4-6,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWQFLKBMCSFTWDB-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.59
Rot. Bonds4

About 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide

2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide (PubChem CID 81422388) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide
PubChem CID81422388
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNCc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-13(2,3)17-12(18)8-16-7-9-4-5-10(15)6-11(9)14/h4-6,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWQFLKBMCSFTWDB-UHFFFAOYSA-N
XLogP2.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-[(5-chloro-2-fluorophenyl)methylamino]acetamide
CID 115761650
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829
N-[(2-bromo-4-fluorophenyl)methyl]-2-(methylamino)acetamide
CID 119739043
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
N-tert-butyl-2-[(2,5-dimethylthiophen-3-yl)methylamino]acetamide
CID 80712468
1-[(2-bromo-4-fluorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838949
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
2-[(2-chloro-4-fluorophenyl)methylamino]-N-methylacetamide
CID 43214947
2-(2-amino-4-fluoroanilino)-N-tert-butylacetamide
CID 115355980

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide (CID 81422388) is 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide is CC(C)(C)NC(=O)CNCc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide?
The InChIKey is WQFLKBMCSFTWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-13(2,3)17-12(18)8-16-7-9-4-5-10(15)6-11(9)14/h4-6,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide?
2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide has a molecular weight of 317.20 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methylamino]-N-tert-butylacetamide is sourced from PubChem (CID 81422388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).