4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide

C16H16FN3O5 — CID 56803428

IUPAC4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
SMILESCOc1cc(F)c(NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16FN3O5/c1-24-14-6-11(17)12(7-15(14)25-2)19-8-10-4-3-9(16(18)21)5-13(10)20(22)23/h3-7,19H,8H2,1-2H3,(H2,18,21)
InChIKeyGXMUAIYTRDLQKD-UHFFFAOYSA-N
MW349.32 g/mol
LogP2.46
Rot. Bonds7

About 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide

4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide (PubChem CID 56803428) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
PubChem CID56803428
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
SMILESCOc1cc(F)c(NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16FN3O5/c1-24-14-6-11(17)12(7-15(14)25-2)19-8-10-4-3-9(16(18)21)5-13(10)20(22)23/h3-7,19H,8H2,1-2H3,(H2,18,21)
InChIKeyGXMUAIYTRDLQKD-UHFFFAOYSA-N
XLogP2.46
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
4-ethyl-3-nitrobenzamide
CID 57169483
propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
CID 33473943
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
CID 99165222
4-[(4-fluoro-2-methoxyanilino)methyl]-3-methylbenzamide
CID 114480113
3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
CID 71920334
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide?
The IUPAC name of 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide (CID 56803428) is 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide is COc1cc(F)c(NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide?
The InChIKey is GXMUAIYTRDLQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-24-14-6-11(17)12(7-15(14)25-2)19-8-10-4-3-9(16(18)21)5-13(10)20(22)23/h3-7,19H,8H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide?
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide has a molecular weight of 349.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide is sourced from PubChem (CID 56803428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).