3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline

C16H16F2N2O4 — CID 133341378

IUPAC3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC(OC)c2ccc(F)cc2)c1
InChIInChI=1S/C16H16F2N2O4/c1-23-12-7-13(18)16(20(21)22)14(8-12)19-9-15(24-2)10-3-5-11(17)6-4-10/h3-8,15,19H,9H2,1-2H3
InChIKeyFXTKICZKJBXAQW-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.68
Rot. Bonds7

About 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline

3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline (PubChem CID 133341378) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
PubChem CID133341378
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC(OC)c2ccc(F)cc2)c1
InChIInChI=1S/C16H16F2N2O4/c1-23-12-7-13(18)16(20(21)22)14(8-12)19-9-15(24-2)10-3-5-11(17)6-4-10/h3-8,15,19H,9H2,1-2H3
InChIKeyFXTKICZKJBXAQW-UHFFFAOYSA-N
XLogP3.68
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.68
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

1-(2,6-dichlorophenyl)-2-(3-fluoro-5-methoxy-2-nitroanilino)ethanol
CID 133340770
2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol
CID 71982332
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
CID 133373461
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
CID 133426218
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
CID 133341410

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline (CID 133341378) is 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline is COc1cc(F)c([N+](=O)[O-])c(NCC(OC)c2ccc(F)cc2)c1.
What is the InChIKey of 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline?
The InChIKey is FXTKICZKJBXAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c1-23-12-7-13(18)16(20(21)22)14(8-12)19-9-15(24-2)10-3-5-11(17)6-4-10/h3-8,15,19H,9H2,1-2H3.
What are the key properties of 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline?
3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline has a molecular weight of 338.31 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133341378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).