N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide

C13H17BrFNO3 — CID 106155995

IUPACN-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H17BrFNO3/c1-18-8-10(5-6-14)16-13(17)9-3-4-11(15)12(7-9)19-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUWCCVWUMELEWOL-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.36
Rot. Bonds7

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

N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide (PubChem CID 106155995) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
PubChem CID106155995
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H17BrFNO3/c1-18-8-10(5-6-14)16-13(17)9-3-4-11(15)12(7-9)19-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUWCCVWUMELEWOL-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methoxybenzamide
CID 103850770
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
6-bromo-N-(4-bromo-1-methoxybutan-2-yl)naphthalene-2-carboxamide
CID 106156588
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide (CID 106155995) is N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide is COCC(CCBr)NC(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide?
The InChIKey is UWCCVWUMELEWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-18-8-10(5-6-14)16-13(17)9-3-4-11(15)12(7-9)19-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide has a molecular weight of 334.19 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide is sourced from PubChem (CID 106155995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).