N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide

C15H13FN2O4 — CID 110888918

IUPACN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
SMILESO=C(NCC(O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13FN2O4/c16-12-6-4-10(5-7-12)14(19)9-17-15(20)11-2-1-3-13(8-11)18(21)22/h1-8,14,19H,9H2,(H,17,20)
InChIKeyPCDXLEGNYBDYSQ-UHFFFAOYSA-N
MW304.28 g/mol
LogP2.20
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide (PubChem CID 110888918) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
PubChem CID110888918
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
SMILESO=C(NCC(O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13FN2O4/c16-12-6-4-10(5-7-12)14(19)9-17-15(20)11-2-1-3-13(8-11)18(21)22/h1-8,14,19H,9H2,(H,17,20)
InChIKeyPCDXLEGNYBDYSQ-UHFFFAOYSA-N
XLogP2.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8961150
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
3-[(dimethylamino)methyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 111458155
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 90496756
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide (CID 110888918) is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide is O=C(NCC(O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide?
The InChIKey is PCDXLEGNYBDYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4/c16-12-6-4-10(5-7-12)14(19)9-17-15(20)11-2-1-3-13(8-11)18(21)22/h1-8,14,19H,9H2,(H,17,20).
What are the key properties of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide?
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide has a molecular weight of 304.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide is sourced from PubChem (CID 110888918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).