N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide

C11H12BrF2NO — CID 82818849

IUPACN-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC(C)CBr)c1F
InChIInChI=1S/C11H12BrF2NO/c1-6-3-4-8(13)9(10(6)14)11(16)15-7(2)5-12/h3-4,7H,5H2,1-2H3,(H,15,16)
InChIKeyUYTVHZCIBHHQAJ-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.79
Rot. Bonds3

About N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide

N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide (PubChem CID 82818849) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
PubChem CID82818849
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC NameN-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC(C)CBr)c1F
InChIInChI=1S/C11H12BrF2NO/c1-6-3-4-8(13)9(10(6)14)11(16)15-7(2)5-12/h3-4,7H,5H2,1-2H3,(H,15,16)
InChIKeyUYTVHZCIBHHQAJ-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.79
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

N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82817962
2,6-difluoro-N-(5-hydroxypentan-2-yl)-3-methylbenzamide
CID 82816389
N-(1-bromopropan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016869
2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
2,6-difluoro-3-methyl-N-(3-oxobutan-2-yl)benzamide
CID 82814887
(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82815432
4-bromo-N-(1-bromopropan-2-yl)-2,6-difluorobenzamide
CID 114310689
2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965038
methyl 2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoate
CID 82799828
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide (CID 82818849) is N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)NC(C)CBr)c1F.
What is the InChIKey of N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide?
The InChIKey is UYTVHZCIBHHQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO/c1-6-3-4-8(13)9(10(6)14)11(16)15-7(2)5-12/h3-4,7H,5H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide?
N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide has a molecular weight of 292.12 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 82818849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).