N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide

C15H11F3N2O4 — CID 111451339

IUPACN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(NCC(O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H11F3N2O4/c16-10-2-1-3-11(17)14(10)13(21)7-19-15(22)9-5-4-8(20(23)24)6-12(9)18/h1-6,13,21H,7H2,(H,19,22)
InChIKeyDAQLIEWTBNWWOR-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.48
Rot. Bonds5

About N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide

N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide (PubChem CID 111451339) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
PubChem CID111451339
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC NameN-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(NCC(O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H11F3N2O4/c16-10-2-1-3-11(17)14(10)13(21)7-19-15(22)9-5-4-8(20(23)24)6-12(9)18/h1-6,13,21H,7H2,(H,19,22)
InChIKeyDAQLIEWTBNWWOR-UHFFFAOYSA-N
XLogP2.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.48
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-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(3-nitrophenyl)acetamide
CID 75512350
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide
CID 111472014
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111449316
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 111452346
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide (CID 111451339) is N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide is O=C(NCC(O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is DAQLIEWTBNWWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c16-10-2-1-3-11(17)14(10)13(21)7-19-15(22)9-5-4-8(20(23)24)6-12(9)18/h1-6,13,21H,7H2,(H,19,22).
What are the key properties of N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide?
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 340.26 g/mol, XLogP of 2.48, 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-fluoro-4-nitrobenzamide is sourced from PubChem (CID 111451339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).