N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide

C13H16Br2FNO — CID 114010919

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16Br2FNO/c1-3-13(7-14,8-15)17-12(18)10-4-5-11(16)9(2)6-10/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyIPPGCGOCWGDHIY-UHFFFAOYSA-N
MW381.08 g/mol
LogP3.80
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide (PubChem CID 114010919) has the molecular formula C13H16Br2FNO and a molecular weight of 381.08 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
PubChem CID114010919
Molecular FormulaC13H16Br2FNO
Molecular Weight381.08 g/mol
Exact Mass378.96
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16Br2FNO/c1-3-13(7-14,8-15)17-12(18)10-4-5-11(16)9(2)6-10/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyIPPGCGOCWGDHIY-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.08
LogP ≤ 53.80
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-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
CID 114164719
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114314455
2-[(4-fluoro-3-methylbenzoyl)amino]-2-methylpentanoic acid
CID 55163046
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide (CID 114010919) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(F)c(C)c1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide?
The InChIKey is IPPGCGOCWGDHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2FNO/c1-3-13(7-14,8-15)17-12(18)10-4-5-11(16)9(2)6-10/h4-6H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide has a molecular weight of 381.08 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 114010919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).