N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide

C17H17FN2O5 — CID 9478299

IUPACN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17FN2O5/c1-10(13-9-12(24-2)5-7-16(13)25-3)19-17(21)11-4-6-14(18)15(8-11)20(22)23/h4-10H,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeySLDMLIQXACCIQT-JTQLQIEISA-N
MW348.33 g/mol
LogP3.24
Rot. Bonds6

About N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide (PubChem CID 9478299) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
PubChem CID9478299
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17FN2O5/c1-10(13-9-12(24-2)5-7-16(13)25-3)19-17(21)11-4-6-14(18)15(8-11)20(22)23/h4-10H,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeySLDMLIQXACCIQT-JTQLQIEISA-N
XLogP3.24
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 22107778
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 133160272
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluorobenzamide
CID 2918181
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9263243
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 43031434
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide (CID 9478299) is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide is COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide?
The InChIKey is SLDMLIQXACCIQT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-10(13-9-12(24-2)5-7-16(13)25-3)19-17(21)11-4-6-14(18)15(8-11)20(22)23/h4-10H,1-3H3,(H,19,21)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide?
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide has a molecular weight of 348.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 9478299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).