3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide

C21H16BrFN2O4 — CID 17072686

IUPAC3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H16BrFN2O4/c22-17-12-15(6-9-20(17)29-11-10-14-4-2-1-3-5-14)21(26)24-19-13-16(25(27)28)7-8-18(19)23/h1-9,12-13H,10-11H2,(H,24,26)
InChIKeyGJRCQSRXNNLDTK-UHFFFAOYSA-N
MW459.27 g/mol
LogP5.37
Rot. Bonds7

About 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide

3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide (PubChem CID 17072686) has the molecular formula C21H16BrFN2O4 and a molecular weight of 459.27 g/mol. Its IUPAC name is 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide
PubChem CID17072686
Molecular FormulaC21H16BrFN2O4
Molecular Weight459.27 g/mol
Exact Mass458.03
IUPAC Name3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H16BrFN2O4/c22-17-12-15(6-9-20(17)29-11-10-14-4-2-1-3-5-14)21(26)24-19-13-16(25(27)28)7-8-18(19)23/h1-9,12-13H,10-11H2,(H,24,26)
InChIKeyGJRCQSRXNNLDTK-UHFFFAOYSA-N
XLogP5.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.27
LogP ≤ 55.37
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

3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide
CID 4955751
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
N-(2-fluoro-5-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952710
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
3-bromo-N-naphthalen-1-yl-4-(2-phenylethoxy)benzamide
CID 17072631
3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17072789
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131
3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 54781642
3-bromo-4-(2-phenylethoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 17072791
N-(3-acetamidophenyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17189867
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide (CID 17072686) is 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide?
The InChIKey is GJRCQSRXNNLDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O4/c22-17-12-15(6-9-20(17)29-11-10-14-4-2-1-3-5-14)21(26)24-19-13-16(25(27)28)7-8-18(19)23/h1-9,12-13H,10-11H2,(H,24,26).
What are the key properties of 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide?
3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide has a molecular weight of 459.27 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17072686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).