N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide

C21H16BrFN2O4 — CID 55857646

IUPACN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NC(c1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C21H16BrFN2O4/c22-15-10-11-16(17(23)12-15)21(14-6-2-1-3-7-14)24-20(26)13-29-19-9-5-4-8-18(19)25(27)28/h1-12,21H,13H2,(H,24,26)
InChIKeyGDKZZGAVBYYFDB-UHFFFAOYSA-N
MW459.27 g/mol
LogP4.78
Rot. Bonds7

About N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide

N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 55857646) has the molecular formula C21H16BrFN2O4 and a molecular weight of 459.27 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide
PubChem CID55857646
Molecular FormulaC21H16BrFN2O4
Molecular Weight459.27 g/mol
Exact Mass458.03
IUPAC NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NC(c1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C21H16BrFN2O4/c22-15-10-11-16(17(23)12-15)21(14-6-2-1-3-7-14)24-20(26)13-29-19-9-5-4-8-18(19)25(27)28/h1-12,21H,13H2,(H,24,26)
InChIKeyGDKZZGAVBYYFDB-UHFFFAOYSA-N
XLogP4.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 17425695
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7503595
4-bromo-2-fluoro-N'-[2-(2-nitrophenoxy)acetyl]benzohydrazide
CID 26920313
2-(3-acetylphenoxy)-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]acetamide
CID 55990114
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 2500589
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 2500586
N-(2,5-dibromophenyl)-2-(2-nitrophenoxy)acetamide
CID 39166885
4-amino-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]pentanamide
CID 120560847
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119738549
N-benzhydryl-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 19171974
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide (CID 55857646) is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])NC(c1ccccc1)c1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is GDKZZGAVBYYFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O4/c22-15-10-11-16(17(23)12-15)21(14-6-2-1-3-7-14)24-20(26)13-29-19-9-5-4-8-18(19)25(27)28/h1-12,21H,13H2,(H,24,26).
What are the key properties of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide?
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 459.27 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 55857646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).