3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide

C13H18BrFN2O — CID 107599820

IUPAC3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C13H18BrFN2O/c1-12(2,13(3,4)16)11(18)17-10-8(14)6-5-7-9(10)15/h5-7H,16H2,1-4H3,(H,17,18)
InChIKeyDSEWACXONAOTIK-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.29
Rot. Bonds3

About 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide

3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide (PubChem CID 107599820) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide.

Molecular Properties

Compound Name3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide
PubChem CID107599820
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C13H18BrFN2O/c1-12(2,13(3,4)16)11(18)17-10-8(14)6-5-7-9(10)15/h5-7H,16H2,1-4H3,(H,17,18)
InChIKeyDSEWACXONAOTIK-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-(2-bromo-6-fluorophenyl)-3-methylbutanamide
CID 107599929
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
3-amino-N-(2,6-dimethylphenyl)-2,2,3-trimethylbutanamide
CID 65264581
2-bromo-N-(2,6-difluorophenyl)-2-methylpropanamide
CID 82110411
N-(2-bromo-6-fluorophenyl)-2,3-difluorobenzamide
CID 103741269
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
CID 84598697
methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate
CID 107602508
5-amino-N-(2-bromo-6-fluorophenyl)pentanamide
CID 107599895
2-amino-N-(2-bromo-6-fluorophenyl)butanamide
CID 107599827
N-(2,6-difluorophenyl)-2,2-dimethylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158193392

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide?
The IUPAC name of 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide (CID 107599820) is 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide.
What is the SMILES notation for 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide?
The canonical SMILES for 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide is CC(C)(N)C(C)(C)C(=O)Nc1c(F)cccc1Br.
What is the InChIKey of 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide?
The InChIKey is DSEWACXONAOTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-12(2,13(3,4)16)11(18)17-10-8(14)6-5-7-9(10)15/h5-7H,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide?
3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide has a molecular weight of 317.20 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide is sourced from PubChem (CID 107599820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).