3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide

C16H16FN3O4 — CID 71920334

IUPAC3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
SMILESCOc1cc(NCCc2cccc(C(N)=O)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H16FN3O4/c1-24-15-9-13(14(20(22)23)8-12(15)17)19-6-5-10-3-2-4-11(7-10)16(18)21/h2-4,7-9,19H,5-6H2,1H3,(H2,18,21)
InChIKeyODLLOVYIYMAHBY-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.50
Rot. Bonds7

About 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide

3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide (PubChem CID 71920334) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
PubChem CID71920334
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
SMILESCOc1cc(NCCc2cccc(C(N)=O)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H16FN3O4/c1-24-15-9-13(14(20(22)23)8-12(15)17)19-6-5-10-3-2-4-11(7-10)16(18)21/h2-4,7-9,19H,5-6H2,1H3,(H2,18,21)
InChIKeyODLLOVYIYMAHBY-UHFFFAOYSA-N
XLogP2.50
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.50
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

4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
3-[(4-fluoro-3-methoxyanilino)methyl]benzamide
CID 114837601
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide (CID 71920334) is 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide is COc1cc(NCCc2cccc(C(N)=O)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide?
The InChIKey is ODLLOVYIYMAHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-24-15-9-13(14(20(22)23)8-12(15)17)19-6-5-10-3-2-4-11(7-10)16(18)21/h2-4,7-9,19H,5-6H2,1H3,(H2,18,21).
What are the key properties of 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide?
3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide has a molecular weight of 333.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 71920334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).