N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline

C16H17FN2O4 — CID 133360040

IUPACN-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCCOc1ccccc1CNc1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O4/c1-3-23-15-7-5-4-6-11(15)10-18-13-9-16(22-2)12(17)8-14(13)19(20)21/h4-9,18H,3,10H2,1-2H3
InChIKeyHZEVFUOBONRQGF-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.75
Rot. Bonds7

About N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline

N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline (PubChem CID 133360040) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
PubChem CID133360040
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC NameN-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCCOc1ccccc1CNc1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O4/c1-3-23-15-7-5-4-6-11(15)10-18-13-9-16(22-2)12(17)8-14(13)19(20)21/h4-9,18H,3,10H2,1-2H3
InChIKeyHZEVFUOBONRQGF-UHFFFAOYSA-N
XLogP3.75
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.75
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

4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-ethoxy-5-fluoro-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 63592499
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
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
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[(2-ethoxyphenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585263

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline (CID 133360040) is N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline is CCOc1ccccc1CNc1cc(OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The InChIKey is HZEVFUOBONRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-3-23-15-7-5-4-6-11(15)10-18-13-9-16(22-2)12(17)8-14(13)19(20)21/h4-9,18H,3,10H2,1-2H3.
What are the key properties of N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline?
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline has a molecular weight of 320.32 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133360040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).