2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide

C11H12BrFN2O — CID 169003236

IUPAC2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide
SMILESCN(C)/C=N/C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN2O/c1-15(2)7-14-11(16)6-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3/b14-7+
InChIKeyKZVRDAYRBPBCLI-VGOFMYFVSA-N
MW287.13 g/mol
LogP2.25
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide

2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide (PubChem CID 169003236) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide
PubChem CID169003236
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide
SMILESCN(C)/C=N/C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN2O/c1-15(2)7-14-11(16)6-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3/b14-7+
InChIKeyKZVRDAYRBPBCLI-VGOFMYFVSA-N
XLogP2.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369
2-(3-bromo-4-fluorophenyl)-N-[2-(ethylamino)ethyl]acetamide
CID 119507812
2-(3-bromo-4-fluorophenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790005
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
N'-[2-(3-bromo-4-fluorophenyl)acetyl]-4-ethylbenzohydrazide
CID 55857179
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114964753
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
2-(3-bromo-4-fluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 63555057
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide (CID 169003236) is 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide is CN(C)/C=N/C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide?
The InChIKey is KZVRDAYRBPBCLI-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c1-15(2)7-14-11(16)6-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3/b14-7+.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide?
2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide has a molecular weight of 287.13 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide is sourced from PubChem (CID 169003236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).