3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide

C15H12Br2FNO — CID 107956724

IUPAC3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide
SMILESO=C(NC(CBr)c1ccccc1)c1cccc(Br)c1F
InChIInChI=1S/C15H12Br2FNO/c16-9-13(10-5-2-1-3-6-10)19-15(20)11-7-4-8-12(17)14(11)18/h1-8,13H,9H2,(H,19,20)
InChIKeyQZALPVKBDFRCTM-UHFFFAOYSA-N
MW401.07 g/mol
LogP4.45
Rot. Bonds4

About 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide

3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide (PubChem CID 107956724) has the molecular formula C15H12Br2FNO and a molecular weight of 401.07 g/mol. Its IUPAC name is 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide
PubChem CID107956724
Molecular FormulaC15H12Br2FNO
Molecular Weight401.07 g/mol
Exact Mass398.93
IUPAC Name3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide
SMILESO=C(NC(CBr)c1ccccc1)c1cccc(Br)c1F
InChIInChI=1S/C15H12Br2FNO/c16-9-13(10-5-2-1-3-6-10)19-15(20)11-7-4-8-12(17)14(11)18/h1-8,13H,9H2,(H,19,20)
InChIKeyQZALPVKBDFRCTM-UHFFFAOYSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.07
LogP ≤ 54.45
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-[1-(4-chlorophenyl)propyl]-2-fluorobenzamide
CID 107951914
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
N-(2-bromo-1-phenylethyl)-4-chloro-2,5-difluorobenzamide
CID 82771671
N-(1-aminobutan-2-yl)-3-bromo-2-fluorobenzamide
CID 107956165
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106355254
2-fluoro-N-(3-hydroxy-1-phenylpropyl)-3-methylbenzamide
CID 75496576
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 107951327
3-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 107951723
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107949065

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide (CID 107956724) is 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide is O=C(NC(CBr)c1ccccc1)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide?
The InChIKey is QZALPVKBDFRCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2FNO/c16-9-13(10-5-2-1-3-6-10)19-15(20)11-7-4-8-12(17)14(11)18/h1-8,13H,9H2,(H,19,20).
What are the key properties of 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide?
3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide has a molecular weight of 401.07 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-bromo-1-phenylethyl)-2-fluorobenzamide is sourced from PubChem (CID 107956724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).