2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide

C13H17BrF2N2O — CID 106268829

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2N2O/c1-2-3-6-18(8-12(17)19)7-9-11(15)5-4-10(14)13(9)16/h4-5H,2-3,6-8H2,1H3,(H2,17,19)
InChIKeyARYJVIUMJTZZMZ-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.81
Rot. Bonds7

About 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide

2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide (PubChem CID 106268829) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
PubChem CID106268829
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2N2O/c1-2-3-6-18(8-12(17)19)7-9-11(15)5-4-10(14)13(9)16/h4-5H,2-3,6-8H2,1H3,(H2,17,19)
InChIKeyARYJVIUMJTZZMZ-UHFFFAOYSA-N
XLogP2.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
2-[butyl-[(3,5-dibromo-4-hydroxyphenyl)methyl]amino]acetamide
CID 107740264
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
CID 106268683
2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
CID 55037491
2-[(2-amino-6-chlorophenyl)methyl-butylamino]acetamide
CID 63747289

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide (CID 106268829) is 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide is CCCCN(CC(N)=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide?
The InChIKey is ARYJVIUMJTZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c1-2-3-6-18(8-12(17)19)7-9-11(15)5-4-10(14)13(9)16/h4-5H,2-3,6-8H2,1H3,(H2,17,19).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide?
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide has a molecular weight of 335.19 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide is sourced from PubChem (CID 106268829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).