N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide

C13H17BrFNO2 — CID 113496391

IUPACN-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-3-10(6-7-14)16-13(17)9-4-5-12(18-2)11(15)8-9/h4-5,8,10H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyIUJNEJUKPXGCOY-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.13
Rot. Bonds6

About N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide

N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide (PubChem CID 113496391) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
PubChem CID113496391
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-3-10(6-7-14)16-13(17)9-4-5-12(18-2)11(15)8-9/h4-5,8,10H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyIUJNEJUKPXGCOY-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.13
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

3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107994226
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
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N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 76977862
3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
CID 103579091
N-hexan-3-yl-3-hydroxy-4-methoxybenzamide
CID 79672456
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
3-fluoro-4-methoxy-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 27853735
3-fluoro-4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51199371

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide (CID 113496391) is N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide is CCC(CCBr)NC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide?
The InChIKey is IUJNEJUKPXGCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-10(6-7-14)16-13(17)9-4-5-12(18-2)11(15)8-9/h4-5,8,10H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide?
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide has a molecular weight of 318.19 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 113496391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).