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

C13H18BrFN2O — CID 76897904

IUPAC2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-13(2,3)11(16)12(18)17-7-8-6-9(14)4-5-10(8)15/h4-6,11H,7,16H2,1-3H3,(H,17,18)
InChIKeyGDYVZGNDTZOHDQ-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.58
Rot. Bonds3

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

2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide (PubChem CID 76897904) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
PubChem CID76897904
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-13(2,3)11(16)12(18)17-7-8-6-9(14)4-5-10(8)15/h4-6,11H,7,16H2,1-3H3,(H,17,18)
InChIKeyGDYVZGNDTZOHDQ-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]pentanamide
CID 61300631
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]hexanamide
CID 61301214
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methoxypropanamide
CID 106112585
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186586
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide (CID 76897904) is 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide is CC(C)(C)C(N)C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
The InChIKey is GDYVZGNDTZOHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-13(2,3)11(16)12(18)17-7-8-6-9(14)4-5-10(8)15/h4-6,11H,7,16H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide has a molecular weight of 317.20 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 76897904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).