2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide

C15H12BrFN2O3 — CID 55821144

IUPAC2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)cc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrFN2O3/c1-9(10-3-2-4-12(7-10)19(21)22)18-15(20)13-6-5-11(17)8-14(13)16/h2-9H,1H3,(H,18,20)
InChIKeyBGYQUBBISGEGBU-UHFFFAOYSA-N
MW367.17 g/mol
LogP3.99
Rot. Bonds4

About 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide

2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 55821144) has the molecular formula C15H12BrFN2O3 and a molecular weight of 367.17 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID55821144
Molecular FormulaC15H12BrFN2O3
Molecular Weight367.17 g/mol
Exact Mass366.00
IUPAC Name2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)cc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrFN2O3/c1-9(10-3-2-4-12(7-10)19(21)22)18-15(20)13-6-5-11(17)8-14(13)16/h2-9H,1H3,(H,18,20)
InChIKeyBGYQUBBISGEGBU-UHFFFAOYSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-fluoro-N-[1-(3-fluorophenyl)ethyl]benzamide
CID 51206122
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
2-bromo-4-fluoro-N-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 51727732
6-fluoro-N-[1-(3-nitrophenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 146132552
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60666298
2-bromo-4-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46579861
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
2-bromo-4-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 60739114
N-[1-(3-bromophenyl)ethyl]-4-fluoro-2-hydroxybenzamide
CID 107015012
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 55821144) is 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide is CC(NC(=O)c1ccc(F)cc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is BGYQUBBISGEGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O3/c1-9(10-3-2-4-12(7-10)19(21)22)18-15(20)13-6-5-11(17)8-14(13)16/h2-9H,1H3,(H,18,20).
What are the key properties of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide?
2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 367.17 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 55821144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).