N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide

C12H13BrClF2NO — CID 82773293

IUPACN-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
SMILESCC(C)(CBr)CNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H13BrClF2NO/c1-12(2,5-13)6-17-11(18)7-3-10(16)8(14)4-9(7)15/h3-4H,5-6H2,1-2H3,(H,17,18)
InChIKeyJEDQNLHUXHQWAI-UHFFFAOYSA-N
MW340.60 g/mol
LogP3.77
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide

N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide (PubChem CID 82773293) has the molecular formula C12H13BrClF2NO and a molecular weight of 340.60 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
PubChem CID82773293
Molecular FormulaC12H13BrClF2NO
Molecular Weight340.60 g/mol
Exact Mass338.98
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
SMILESCC(C)(CBr)CNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H13BrClF2NO/c1-12(2,5-13)6-17-11(18)7-3-10(16)8(14)4-9(7)15/h3-4H,5-6H2,1-2H3,(H,17,18)
InChIKeyJEDQNLHUXHQWAI-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
N-(3-bromo-2,2-dimethylpropyl)-2,5-dichlorobenzamide
CID 115364763
4-chloro-2,5-difluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103873644
N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide
CID 115364948
4-chloro-2,5-difluoro-N-(2-oxopropyl)benzamide
CID 82772458
4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
2,4-dichloro-5-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899579
N-(3-bromo-2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
CID 115364841
4-chloro-2,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 82771628
4-chloro-2,5-difluoro-N-(2-hydroxypropyl)benzamide
CID 82771930
2-chloro-4,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480490
4-chloro-2,5-difluoro-N-(2-hydroxypentyl)benzamide
CID 115869290

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide (CID 82773293) is N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide is CC(C)(CBr)CNC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide?
The InChIKey is JEDQNLHUXHQWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF2NO/c1-12(2,5-13)6-17-11(18)7-3-10(16)8(14)4-9(7)15/h3-4H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide?
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide has a molecular weight of 340.60 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide is sourced from PubChem (CID 82773293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).