2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide

C12H14Br2FNO — CID 118207534

IUPAC2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(Br)CCBr)cc1F
InChIInChI=1S/C12H14Br2FNO/c1-8-2-3-9(6-11(8)15)7-16-12(17)10(14)4-5-13/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyRMLNZBLNEDHWOS-UHFFFAOYSA-N
MW367.06 g/mol
LogP3.30
Rot. Bonds5

About 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide

2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide (PubChem CID 118207534) has the molecular formula C12H14Br2FNO and a molecular weight of 367.06 g/mol. Its IUPAC name is 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
PubChem CID118207534
Molecular FormulaC12H14Br2FNO
Molecular Weight367.06 g/mol
Exact Mass364.94
IUPAC Name2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(Br)CCBr)cc1F
InChIInChI=1S/C12H14Br2FNO/c1-8-2-3-9(6-11(8)15)7-16-12(17)10(14)4-5-13/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyRMLNZBLNEDHWOS-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.06
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 76893522
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697509
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]-2-methylheptanamide
CID 65292863
(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide
CID 61155382
(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide
CID 67625242
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97227118
N-[(3-fluoro-4-methylphenyl)methyl]-2-(methylamino)acetamide
CID 43388450
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 60702818
2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide
CID 162169123
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide?
The IUPAC name of 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide (CID 118207534) is 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide?
The canonical SMILES for 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)C(Br)CCBr)cc1F.
What is the InChIKey of 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide?
The InChIKey is RMLNZBLNEDHWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2FNO/c1-8-2-3-9(6-11(8)15)7-16-12(17)10(14)4-5-13/h2-3,6,10H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide?
2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide has a molecular weight of 367.06 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 118207534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).