4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide

C12H15BrFNO3 — CID 148609218

IUPAC4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide
SMILESCOC(CCC(N)=O)(OC)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3/c1-17-12(18-2,6-5-11(15)16)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H2,15,16)
InChIKeyNEALUUCFSMDLJU-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.30
Rot. Bonds6

About 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide

4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide (PubChem CID 148609218) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide
PubChem CID148609218
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide
SMILESCOC(CCC(N)=O)(OC)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3/c1-17-12(18-2,6-5-11(15)16)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H2,15,16)
InChIKeyNEALUUCFSMDLJU-UHFFFAOYSA-N
XLogP2.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3-fluorophenyl)-2-methylpropan-1-ol
CID 117369445
2-(3,4-difluorophenyl)-2,2-dimethoxyethanol
CID 18712714
2-(4-bromo-3-fluorophenyl)propan-2-amine;hydrochloride
CID 155821579
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
CID 81436887
methyl 2-[(4-bromo-3-fluorobenzoyl)amino]acetate
CID 47421773
methyl 2-(4-bromo-3-fluorophenyl)-2-(methylamino)acetate
CID 81437181
2-(4-bromo-3-methylphenyl)-2,2-difluoroacetamide
CID 130135911
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
1-(4-bromo-3-fluorophenyl)-1-phenylethanol
CID 66915422
3-(4-bromo-3-fluorophenyl)prop-2-enamide
CID 169482722
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide?
The IUPAC name of 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide (CID 148609218) is 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide.
What is the SMILES notation for 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide?
The canonical SMILES for 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide is COC(CCC(N)=O)(OC)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide?
The InChIKey is NEALUUCFSMDLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-17-12(18-2,6-5-11(15)16)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H2,15,16).
What are the key properties of 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide?
4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide has a molecular weight of 320.16 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenyl)-4,4-dimethoxybutanamide is sourced from PubChem (CID 148609218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).