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

C12H15BrFNO2 — CID 83179034

IUPACN-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CCBr)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-8(5-6-13)15-12(16)9-3-4-11(17-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyJIDGVHXBQFXRJR-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.74
Rot. Bonds5

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

N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide (PubChem CID 83179034) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
PubChem CID83179034
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC NameN-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CCBr)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-8(5-6-13)15-12(16)9-3-4-11(17-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyJIDGVHXBQFXRJR-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
3-fluoro-4-methoxy-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100611701
N-(4-bromobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 83178455
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-fluoro-4-methoxybenzamide
CID 58343292
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide
CID 103801471
3-fluoro-N-[(2S)-1-(furan-3-yl)propan-2-yl]-4-methoxybenzamide
CID 99874043
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
CID 106845988
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide (CID 83179034) is N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NC(C)CCBr)cc1F.
What is the InChIKey of N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide?
The InChIKey is JIDGVHXBQFXRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-8(5-6-13)15-12(16)9-3-4-11(17-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide?
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide has a molecular weight of 304.16 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 83179034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).