N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide

C12H15BrFNO — CID 114315995

IUPACN-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
SMILESCC(C)C(CBr)NC(=O)c1cccc(F)c1
InChIInChI=1S/C12H15BrFNO/c1-8(2)11(7-13)15-12(16)9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyJRZBYNMFTDMDBS-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.97
Rot. Bonds4

About N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide

N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide (PubChem CID 114315995) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
PubChem CID114315995
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
SMILESCC(C)C(CBr)NC(=O)c1cccc(F)c1
InChIInChI=1S/C12H15BrFNO/c1-8(2)11(7-13)15-12(16)9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyJRZBYNMFTDMDBS-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
CID 113276006
N-(1-bromo-3-methylbutan-2-yl)-5-fluoropyridine-3-carboxamide
CID 104786627
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
3-fluoro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992916
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
CID 106355065
N-but-3-yn-2-yl-3-fluorobenzamide
CID 114389984
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 40538169
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide (CID 114315995) is N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide is CC(C)C(CBr)NC(=O)c1cccc(F)c1.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide?
The InChIKey is JRZBYNMFTDMDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-8(2)11(7-13)15-12(16)9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide?
N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide has a molecular weight of 288.16 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 114315995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).