N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide

C16H14F2N2O4 — CID 111451536

IUPACN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(O)c2c(F)cccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F2N2O4/c1-9-10(4-2-7-13(9)20(23)24)16(22)19-8-14(21)15-11(17)5-3-6-12(15)18/h2-7,14,21H,8H2,1H3,(H,19,22)
InChIKeyZIEVCDRPHFEWTP-UHFFFAOYSA-N
MW336.29 g/mol
LogP2.64
Rot. Bonds5

About N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide

N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide (PubChem CID 111451536) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
PubChem CID111451536
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(O)c2c(F)cccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F2N2O4/c1-9-10(4-2-7-13(9)20(23)24)16(22)19-8-14(21)15-11(17)5-3-6-12(15)18/h2-7,14,21H,8H2,1H3,(H,19,22)
InChIKeyZIEVCDRPHFEWTP-UHFFFAOYSA-N
XLogP2.64
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.64
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

2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(3-nitrophenyl)acetamide
CID 75512350
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 111451352
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide (CID 111451536) is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC(O)c2c(F)cccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is ZIEVCDRPHFEWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-9-10(4-2-7-13(9)20(23)24)16(22)19-8-14(21)15-11(17)5-3-6-12(15)18/h2-7,14,21H,8H2,1H3,(H,19,22).
What are the key properties of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide?
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 336.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 111451536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).