3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide

C13H16Br2FNO — CID 114020482

IUPAC3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H16Br2FNO/c1-3-13(4-2,8-14)17-12(18)9-6-5-7-10(15)11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyXOIOPCCPLAAUPK-UHFFFAOYSA-N
MW381.08 g/mol
LogP4.27
Rot. Bonds5

About 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide

3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide (PubChem CID 114020482) has the molecular formula C13H16Br2FNO and a molecular weight of 381.08 g/mol. Its IUPAC name is 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
PubChem CID114020482
Molecular FormulaC13H16Br2FNO
Molecular Weight381.08 g/mol
Exact Mass378.96
IUPAC Name3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H16Br2FNO/c1-3-13(4-2,8-14)17-12(18)9-6-5-7-10(15)11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyXOIOPCCPLAAUPK-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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

3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818
3-bromo-N-ethoxy-2-fluorobenzamide
CID 106547791
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 114315321
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
CID 104615768
3-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 106548063
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide (CID 114020482) is 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide is CCC(CC)(CBr)NC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide?
The InChIKey is XOIOPCCPLAAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2FNO/c1-3-13(4-2,8-14)17-12(18)9-6-5-7-10(15)11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide?
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide has a molecular weight of 381.08 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 114020482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).