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

C16H15FN2O4 — CID 78866877

IUPACN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4/c1-10-3-2-4-13(15(10)19(22)23)16(21)18-9-14(20)11-5-7-12(17)8-6-11/h2-8,14,20H,9H2,1H3,(H,18,21)
InChIKeySYTGNZDFFOUDMG-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.51
Rot. Bonds5

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

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide (PubChem CID 78866877) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
PubChem CID78866877
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4/c1-10-3-2-4-13(15(10)19(22)23)16(21)18-9-14(20)11-5-7-12(17)8-6-11/h2-8,14,20H,9H2,1H3,(H,18,21)
InChIKeySYTGNZDFFOUDMG-UHFFFAOYSA-N
XLogP2.51
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.51
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-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
N-[2-(2-fluorophenoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 18113554
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylfuran-3-carboxamide
CID 110888799
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide (CID 78866877) is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCC(O)c2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide?
The InChIKey is SYTGNZDFFOUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-10-3-2-4-13(15(10)19(22)23)16(21)18-9-14(20)11-5-7-12(17)8-6-11/h2-8,14,20H,9H2,1H3,(H,18,21).
What are the key properties of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide?
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide has a molecular weight of 318.30 g/mol, XLogP of 2.51, 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-methyl-2-nitrobenzamide is sourced from PubChem (CID 78866877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).