N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide

C12H15BrFNO2 — CID 114307617

IUPACN-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
SMILESCCC(CBr)NC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C12H15BrFNO2/c1-3-9(7-13)15-12(16)8-4-5-10(14)11(6-8)17-2/h4-6,9H,3,7H2,1-2H3,(H,15,16)
InChIKeyXLSCCZMVXUQEBO-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.74
Rot. Bonds5

About N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide

N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide (PubChem CID 114307617) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
PubChem CID114307617
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC NameN-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
SMILESCCC(CBr)NC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C12H15BrFNO2/c1-3-9(7-13)15-12(16)8-4-5-10(14)11(6-8)17-2/h4-6,9H,3,7H2,1-2H3,(H,15,16)
InChIKeyXLSCCZMVXUQEBO-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-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methoxybenzamide
CID 103850770
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566
N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
CID 114307677
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
CID 114311669
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
N-(2-bromoethyl)-4-fluoro-3-methoxybenzamide
CID 81284787
methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 103492375
N-(1-bromobutan-2-yl)-4-ethoxybenzamide
CID 114307651

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide?
The IUPAC name of N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide (CID 114307617) is N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide is CCC(CBr)NC(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide?
The InChIKey is XLSCCZMVXUQEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-3-9(7-13)15-12(16)8-4-5-10(14)11(6-8)17-2/h4-6,9H,3,7H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide?
N-(1-bromobutan-2-yl)-4-fluoro-3-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-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide is sourced from PubChem (CID 114307617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).