4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline

C14H12FN3O5 — CID 133374248

IUPAC4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
SMILESCOc1cc(NCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H12FN3O5/c1-23-14-7-11(13(18(21)22)6-10(14)15)16-8-9-4-2-3-5-12(9)17(19)20/h2-7,16H,8H2,1H3
InChIKeyHPVYWLMWQIFWIK-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.26
Rot. Bonds6

About 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline

4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 133374248) has the molecular formula C14H12FN3O5 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID133374248
Molecular FormulaC14H12FN3O5
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
SMILESCOc1cc(NCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H12FN3O5/c1-23-14-7-11(13(18(21)22)6-10(14)15)16-8-9-4-2-3-5-12(9)17(19)20/h2-7,16H,8H2,1H3
InChIKeyHPVYWLMWQIFWIK-UHFFFAOYSA-N
XLogP3.26
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
CID 133373461
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline (CID 133374248) is 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline is COc1cc(NCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is HPVYWLMWQIFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O5/c1-23-14-7-11(13(18(21)22)6-10(14)15)16-8-9-4-2-3-5-12(9)17(19)20/h2-7,16H,8H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline?
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 321.26 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 133374248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).