N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide

C12H15BrFNO — CID 83179699

IUPACN-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCBr)c1F
InChIInChI=1S/C12H15BrFNO/c1-8-4-3-5-10(11(8)14)12(16)15-9(2)6-7-13/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyPMJLPXUXLKELRR-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.04
Rot. Bonds4

About N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide

N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide (PubChem CID 83179699) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide
PubChem CID83179699
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC NameN-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCBr)c1F
InChIInChI=1S/C12H15BrFNO/c1-8-4-3-5-10(11(8)14)12(16)15-9(2)6-7-13/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyPMJLPXUXLKELRR-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.04
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

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ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
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N-(4-bromobutan-2-yl)-2,5-dimethylbenzamide
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3-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
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N-[1-(4-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
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2-fluoro-3-methyl-N-propan-2-yloxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide (CID 83179699) is N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NC(C)CCBr)c1F.
What is the InChIKey of N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide?
The InChIKey is PMJLPXUXLKELRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-8-4-3-5-10(11(8)14)12(16)15-9(2)6-7-13/h3-5,9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide?
N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide has a molecular weight of 288.16 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 83179699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).