N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide

C16H14FIN2O4 — CID 99783411

IUPACN-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide
SMILESC[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1I)Oc1ccc(F)cc1
InChIInChI=1S/C16H14FIN2O4/c1-10(24-12-7-5-11(17)6-8-12)9-19-16(21)13-3-2-4-14(15(13)18)20(22)23/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyNBSSXAKMAVFLEM-SNVBAGLBSA-N
MW444.20 g/mol
LogP3.54
Rot. Bonds6

About N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide

N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide (PubChem CID 99783411) has the molecular formula C16H14FIN2O4 and a molecular weight of 444.20 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide
PubChem CID99783411
Molecular FormulaC16H14FIN2O4
Molecular Weight444.20 g/mol
Exact Mass444.00
IUPAC NameN-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide
SMILESC[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1I)Oc1ccc(F)cc1
InChIInChI=1S/C16H14FIN2O4/c1-10(24-12-7-5-11(17)6-8-12)9-19-16(21)13-3-2-4-14(15(13)18)20(22)23/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyNBSSXAKMAVFLEM-SNVBAGLBSA-N
XLogP3.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-hydroxy-3-nitrobenzamide
CID 102560043
5-amino-N-[(2S)-2-(4-fluorophenoxy)propyl]-1-methylpyrazole-4-carboxamide
CID 97306008
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559
2-hydroxy-N-(3-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 103800130
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119804487
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
N-[2-(4-fluorophenoxy)propyl]-5-methyl-4-nitropyrazolidine-3-carboxamide
CID 134068504

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide (CID 99783411) is N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide is C[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1I)Oc1ccc(F)cc1.
What is the InChIKey of N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide?
The InChIKey is NBSSXAKMAVFLEM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14FIN2O4/c1-10(24-12-7-5-11(17)6-8-12)9-19-16(21)13-3-2-4-14(15(13)18)20(22)23/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m1/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide?
N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide has a molecular weight of 444.20 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenoxy)propyl]-2-iodo-3-nitrobenzamide is sourced from PubChem (CID 99783411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).