N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide

C13H16BrFN2O2 — CID 43347135

IUPACN-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide
SMILESCC(=O)Nc1cc(NC(=O)C(Br)C(C)C)ccc1F
InChIInChI=1S/C13H16BrFN2O2/c1-7(2)12(14)13(19)17-9-4-5-10(15)11(6-9)16-8(3)18/h4-7,12H,1-3H3,(H,16,18)(H,17,19)
InChIKeyIBRQOXIPMQAPJV-UHFFFAOYSA-N
MW331.19 g/mol
LogP3.14
Rot. Bonds4

About N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide

N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide (PubChem CID 43347135) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide
PubChem CID43347135
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC NameN-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide
SMILESCC(=O)Nc1cc(NC(=O)C(Br)C(C)C)ccc1F
InChIInChI=1S/C13H16BrFN2O2/c1-7(2)12(14)13(19)17-9-4-5-10(15)11(6-9)16-8(3)18/h4-7,12H,1-3H3,(H,16,18)(H,17,19)
InChIKeyIBRQOXIPMQAPJV-UHFFFAOYSA-N
XLogP3.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamido-4-fluorophenyl)-2,2-difluoroacetamide
CID 113220904
(2R)-N-(5-acetamido-2-fluorophenyl)-2-aminopropanamide;hydrochloride
CID 119279500
N-(3-acetamido-4-fluorophenyl)-2-amino-3-methylpentanamide;hydrochloride
CID 119702845
N-[2-fluoro-5-(2-methylpropylamino)phenyl]acetamide
CID 60928010
(2R)-N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 103928590
N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 76893268
(2S)-N-(3-acetamido-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 94033104
N-[4-fluoro-3-(propan-2-ylsulfonylamino)phenyl]acetamide
CID 62998747
N-(5-acetamido-2-fluorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119705048
2-bromo-3-methyl-N-(4-methylphenyl)butanamide
CID 24690960
(2R)-2-(3-acetamido-4-fluoroanilino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 25483651
N-[2-fluoro-5-(1-pyridin-4-ylethylamino)phenyl]acetamide
CID 60927576

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide?
The IUPAC name of N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide (CID 43347135) is N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide.
What is the SMILES notation for N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide?
The canonical SMILES for N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide is CC(=O)Nc1cc(NC(=O)C(Br)C(C)C)ccc1F.
What is the InChIKey of N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide?
The InChIKey is IBRQOXIPMQAPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-7(2)12(14)13(19)17-9-4-5-10(15)11(6-9)16-8(3)18/h4-7,12H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide?
N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide has a molecular weight of 331.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide is sourced from PubChem (CID 43347135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).