2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide

C16H15FN2O4 — CID 111472014

IUPAC2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide
SMILESO=C(NCCC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H15FN2O4/c17-14-10-12(19(22)23)6-7-13(14)16(21)18-9-8-15(20)11-4-2-1-3-5-11/h1-7,10,15,20H,8-9H2,(H,18,21)
InChIKeyWWAZUJSXCLTKMI-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.59
Rot. Bonds6

About 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide

2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide (PubChem CID 111472014) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide
PubChem CID111472014
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide
SMILESO=C(NCCC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H15FN2O4/c17-14-10-12(19(22)23)6-7-13(14)16(21)18-9-8-15(20)11-4-2-1-3-5-11/h1-7,10,15,20H,8-9H2,(H,18,21)
InChIKeyWWAZUJSXCLTKMI-UHFFFAOYSA-N
XLogP2.59
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.59
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-fluoro-4-nitrobenzamide
CID 111451339
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
5-chloro-2-fluoro-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 111471543
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 23152090
2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665726
2,4,5-trifluoro-3-hydroxy-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 99854560
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
2-(2-fluorophenyl)-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 111472132
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
CID 90499571

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide (CID 111472014) is 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide is O=C(NCCC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide?
The InChIKey is WWAZUJSXCLTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c17-14-10-12(19(22)23)6-7-13(14)16(21)18-9-8-15(20)11-4-2-1-3-5-11/h1-7,10,15,20H,8-9H2,(H,18,21).
What are the key properties of 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide?
2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide has a molecular weight of 318.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 111472014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).