2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide

C11H10BrF2NO3 — CID 116816927

IUPAC2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H10BrF2NO3/c1-10(2,12)9(16)15-6-3-4-7-8(5-6)18-11(13,14)17-7/h3-5H,1-2H3,(H,15,16)
InChIKeyTYJXABULUXQURE-UHFFFAOYSA-N
MW322.11 g/mol
LogP3.12
Rot. Bonds2

About 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide

2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide (PubChem CID 116816927) has the molecular formula C11H10BrF2NO3 and a molecular weight of 322.11 g/mol. Its IUPAC name is 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
PubChem CID116816927
Molecular FormulaC11H10BrF2NO3
Molecular Weight322.11 g/mol
Exact Mass320.98
IUPAC Name2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
SMILESCC(C)(Br)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H10BrF2NO3/c1-10(2,12)9(16)15-6-3-4-7-8(5-6)18-11(13,14)17-7/h3-5H,1-2H3,(H,15,16)
InChIKeyTYJXABULUXQURE-UHFFFAOYSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide (CID 116816927) is 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide is CC(C)(Br)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide?
The InChIKey is TYJXABULUXQURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO3/c1-10(2,12)9(16)15-6-3-4-7-8(5-6)18-11(13,14)17-7/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide?
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide has a molecular weight of 322.11 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide is sourced from PubChem (CID 116816927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).