2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide

C13H16BrF2NO3 — CID 43698620

IUPAC2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide
SMILESCOc1ccc(OC(F)F)c(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C13H16BrF2NO3/c1-7(2)11(14)12(18)17-9-6-8(19-3)4-5-10(9)20-13(15)16/h4-7,11,13H,1-3H3,(H,17,18)
InChIKeyYSRGNCRMNBOQIU-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.65
Rot. Bonds6

About 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide

2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide (PubChem CID 43698620) has the molecular formula C13H16BrF2NO3 and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide
PubChem CID43698620
Molecular FormulaC13H16BrF2NO3
Molecular Weight352.18 g/mol
Exact Mass351.03
IUPAC Name2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide
SMILESCOc1ccc(OC(F)F)c(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C13H16BrF2NO3/c1-7(2)11(14)12(18)17-9-6-8(19-3)4-5-10(9)20-13(15)16/h4-7,11,13H,1-3H3,(H,17,18)
InChIKeyYSRGNCRMNBOQIU-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.65
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

2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]propanamide
CID 107903735
2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]butanamide
CID 62856668
(2R)-2-amino-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3,3-dimethylbutanamide
CID 103928752
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethylpropanamide
CID 64593385
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2-(methylamino)acetamide;hydrochloride
CID 119715086
5-[2-(difluoromethoxy)-5-methoxyanilino]-5-oxopentanoic acid
CID 60940435
N-[2-(difluoromethoxy)-5-methoxyphenyl]piperidine-4-carboxamide
CID 43706019
2-(cyclopropylamino)-N-[2-(difluoromethoxy)-5-methoxyphenyl]acetamide
CID 60841268
2-(difluoromethoxy)-5-methoxy-N-(2-methylpropyl)aniline
CID 43699541
(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide
CID 7079973
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
(2R)-N-(2,5-dimethoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 890330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide (CID 43698620) is 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide is COc1ccc(OC(F)F)c(NC(=O)C(Br)C(C)C)c1.
What is the InChIKey of 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide?
The InChIKey is YSRGNCRMNBOQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO3/c1-7(2)11(14)12(18)17-9-6-8(19-3)4-5-10(9)20-13(15)16/h4-7,11,13H,1-3H3,(H,17,18).
What are the key properties of 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide?
2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide has a molecular weight of 352.18 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3-methylbutanamide is sourced from PubChem (CID 43698620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).