N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide

C12H14BrF2NO — CID 114316854

IUPACN-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide
SMILESCC(CCBr)CNC(=O)c1cccc(F)c1F
InChIInChI=1S/C12H14BrF2NO/c1-8(5-6-13)7-16-12(17)9-3-2-4-10(14)11(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyMITASIIXWNWMCO-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.12
Rot. Bonds5

About N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide

N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide (PubChem CID 114316854) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide
PubChem CID114316854
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC NameN-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide
SMILESCC(CCBr)CNC(=O)c1cccc(F)c1F
InChIInChI=1S/C12H14BrF2NO/c1-8(5-6-13)7-16-12(17)9-3-2-4-10(14)11(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyMITASIIXWNWMCO-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-N-[2-methyl-3-(methylamino)propyl]benzamide;hydrochloride
CID 91645374
N-(4-bromo-2-methylbutyl)-2-hydroxybenzamide
CID 114316832
N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 114316911
N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
CID 113276142
5-[(2-fluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82682663
N-(4-bromo-2-methylbutyl)-2-methylpyridine-3-carboxamide
CID 114316893
2-bromo-N-[2-(2-bromoethyl)pentyl]-3-fluorobenzamide
CID 114145812
N-(4-bromo-2-methylbutyl)-2,5-dichlorobenzamide
CID 114316716
N-(4-bromo-2-methylbutyl)-2,6-dichlorobenzamide
CID 114316754
N-[2-(2-bromoethyl)pentyl]-2,6-difluorobenzamide
CID 106117950
2,3-difluoro-N-(methylaminomethyl)benzamide
CID 140814501
2,3-difluoro-N-(3-methyl-2-oxobutyl)benzamide
CID 64996706

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide (CID 114316854) is N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide is CC(CCBr)CNC(=O)c1cccc(F)c1F.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide?
The InChIKey is MITASIIXWNWMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-8(5-6-13)7-16-12(17)9-3-2-4-10(14)11(9)15/h2-4,8H,5-7H2,1H3,(H,16,17).
What are the key properties of N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide?
N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide has a molecular weight of 306.15 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide is sourced from PubChem (CID 114316854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).