2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide

C13H11FN2O4S — CID 106434940

IUPAC2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
SMILESO=C(NCC(O)c1ccsc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H11FN2O4S/c14-11-2-1-9(16(19)20)5-10(11)13(18)15-6-12(17)8-3-4-21-7-8/h1-5,7,12,17H,6H2,(H,15,18)
InChIKeyBDENEGWJEIUMSV-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.26
Rot. Bonds5

About 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide

2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide (PubChem CID 106434940) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
PubChem CID106434940
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
SMILESO=C(NCC(O)c1ccsc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H11FN2O4S/c14-11-2-1-9(16(19)20)5-10(11)13(18)15-6-12(17)8-3-4-21-7-8/h1-5,7,12,17H,6H2,(H,15,18)
InChIKeyBDENEGWJEIUMSV-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
CID 63298381
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea
CID 111440898
N-(2-hydroxy-2-thiophen-3-ylethyl)-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90496686
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
CID 30856514
2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
CID 106435938
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
CID 121132093
2-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methylbenzamide
CID 106434384
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide (CID 106434940) is 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide is O=C(NCC(O)c1ccsc1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide?
The InChIKey is BDENEGWJEIUMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c14-11-2-1-9(16(19)20)5-10(11)13(18)15-6-12(17)8-3-4-21-7-8/h1-5,7,12,17H,6H2,(H,15,18).
What are the key properties of 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide?
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide has a molecular weight of 310.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide is sourced from PubChem (CID 106434940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).