N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide

C13H16BrF2NO2 — CID 114316820

IUPACN-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide
SMILESCC(CCBr)CNC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H16BrF2NO2/c1-9(5-6-14)8-17-12(18)10-3-2-4-11(7-10)19-13(15)16/h2-4,7,9,13H,5-6,8H2,1H3,(H,17,18)
InChIKeyJWTGTPILBYWITO-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.44
Rot. Bonds7

About N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide

N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide (PubChem CID 114316820) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide
PubChem CID114316820
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC NameN-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide
SMILESCC(CCBr)CNC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H16BrF2NO2/c1-9(5-6-14)8-17-12(18)10-3-2-4-11(7-10)19-13(15)16/h2-4,7,9,13H,5-6,8H2,1H3,(H,17,18)
InChIKeyJWTGTPILBYWITO-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-difluoro-2-hydroxypropyl)-3-(difluoromethoxy)benzamide
CID 103769717
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229
3-(difluoromethoxy)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120652569
N-(2-bromo-3-ethylpentyl)-3-(difluoromethoxy)benzamide
CID 106288562
N-(4-amino-2-methylbutyl)-3-propan-2-yloxybenzamide
CID 66090435
3-(difluoromethoxy)-N-(2,3-dihydroxypropyl)benzamide
CID 66175780
N-(4-bromo-2-methylbutyl)naphthalene-2-carboxamide
CID 114316931
N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
CID 114316944
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
3-(difluoromethoxy)-N-[2-(2,6-dimethylmorpholin-4-yl)propyl]benzamide
CID 42958339
N-(1-bromo-2-methylpropan-2-yl)-3-(difluoromethoxy)benzamide
CID 114308024
N-[2-(diethylamino)-2-phenylethyl]-3-(difluoromethoxy)benzamide
CID 18167097

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide (CID 114316820) is N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide is CC(CCBr)CNC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide?
The InChIKey is JWTGTPILBYWITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-9(5-6-14)8-17-12(18)10-3-2-4-11(7-10)19-13(15)16/h2-4,7,9,13H,5-6,8H2,1H3,(H,17,18).
What are the key properties of N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide?
N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide has a molecular weight of 336.18 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide is sourced from PubChem (CID 114316820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).