N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide

C15H12F2N2O4 — CID 55652813

IUPACN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
SMILESO=C(NCC(O)c1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O4/c16-11-6-5-9(7-12(11)17)14(20)8-18-15(21)10-3-1-2-4-13(10)19(22)23/h1-7,14,20H,8H2,(H,18,21)
InChIKeyZAKSUIWRWSNXRW-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.34
Rot. Bonds5

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

N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide (PubChem CID 55652813) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
PubChem CID55652813
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
SMILESO=C(NCC(O)c1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O4/c16-11-6-5-9(7-12(11)17)14(20)8-18-15(21)10-3-1-2-4-13(10)19(22)23/h1-7,14,20H,8H2,(H,18,21)
InChIKeyZAKSUIWRWSNXRW-UHFFFAOYSA-N
XLogP2.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.34
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

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-methylsulfonylbenzamide
CID 55652815
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide (CID 55652813) is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide is O=C(NCC(O)c1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide?
The InChIKey is ZAKSUIWRWSNXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c16-11-6-5-9(7-12(11)17)14(20)8-18-15(21)10-3-1-2-4-13(10)19(22)23/h1-7,14,20H,8H2,(H,18,21).
What are the key properties of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide?
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide has a molecular weight of 322.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide is sourced from PubChem (CID 55652813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).