N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide

C12H14Br2FNO — CID 107868190

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccccc1F
InChIInChI=1S/C12H14Br2FNO/c1-2-12(7-13,8-14)16-11(17)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyXLJLLGGCKZCZQN-UHFFFAOYSA-N
MW367.06 g/mol
LogP3.49
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide (PubChem CID 107868190) has the molecular formula C12H14Br2FNO and a molecular weight of 367.06 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
PubChem CID107868190
Molecular FormulaC12H14Br2FNO
Molecular Weight367.06 g/mol
Exact Mass364.94
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccccc1F
InChIInChI=1S/C12H14Br2FNO/c1-2-12(7-13,8-14)16-11(17)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyXLJLLGGCKZCZQN-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.06
LogP ≤ 53.49
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]-2-fluoro-4-hydroxybenzamide
CID 107868120
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
N-(1-chloro-2-methylbutan-2-yl)-2-fluorobenzamide
CID 114303803
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
2-fluoro-N-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]benzamide
CID 62517227
5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide (CID 107868190) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide is CCC(CBr)(CBr)NC(=O)c1ccccc1F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide?
The InChIKey is XLJLLGGCKZCZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2FNO/c1-2-12(7-13,8-14)16-11(17)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide has a molecular weight of 367.06 g/mol, XLogP of 3.49, 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]-2-fluorobenzamide is sourced from PubChem (CID 107868190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).