N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide

C13H17BrFNO2 — CID 115187249

IUPACN-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
SMILESCC(C)C(CO)C(=O)N(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-8(2)10(7-17)13(18)16(3)12-6-9(14)4-5-11(12)15/h4-6,8,10,17H,7H2,1-3H3
InChIKeyLFLPDTRAJPGDDK-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.82
Rot. Bonds4

About N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide

N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide (PubChem CID 115187249) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
PubChem CID115187249
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
SMILESCC(C)C(CO)C(=O)N(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-8(2)10(7-17)13(18)16(3)12-6-9(14)4-5-11(12)15/h4-6,8,10,17H,7H2,1-3H3
InChIKeyLFLPDTRAJPGDDK-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid
CID 115164539
N-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115191064
2-(aminomethyl)-N-(2,5-difluorophenyl)-N,3-dimethylbutanamide
CID 115187511
N-(5-bromo-2-fluorophenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188821
N-(4-chlorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
CID 115187219
3-amino-N-(5-bromo-2-fluorophenyl)-N,3-dimethylbutanamide
CID 115154940
N-(5-bromo-2-fluorophenyl)-2-(ethylamino)-N-methylacetamide
CID 115157831
N-(5-bromothiophen-2-yl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
CID 115187232
N-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186450
5-bromo-2-fluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765072
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
CID 166372216
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide (CID 115187249) is N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide is CC(C)C(CO)C(=O)N(C)c1cc(Br)ccc1F.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
The InChIKey is LFLPDTRAJPGDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-8(2)10(7-17)13(18)16(3)12-6-9(14)4-5-11(12)15/h4-6,8,10,17H,7H2,1-3H3.
What are the key properties of N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide?
N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide has a molecular weight of 318.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 115187249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).