4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline

C16H17FN2O4 — CID 133373461

IUPAC4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
SMILESCOc1cc(NCC(OC)c2ccccc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H17FN2O4/c1-22-15-9-13(14(19(20)21)8-12(15)17)18-10-16(23-2)11-6-4-3-5-7-11/h3-9,16,18H,10H2,1-2H3
InChIKeyDMRFIISQTZGSPN-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.54
Rot. Bonds7

About 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline

4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline (PubChem CID 133373461) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
PubChem CID133373461
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
SMILESCOc1cc(NCC(OC)c2ccccc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H17FN2O4/c1-22-15-9-13(14(19(20)21)8-12(15)17)18-10-16(23-2)11-6-4-3-5-7-11/h3-9,16,18H,10H2,1-2H3
InChIKeyDMRFIISQTZGSPN-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
CID 103594153
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline (CID 133373461) is 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline is COc1cc(NCC(OC)c2ccccc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline?
The InChIKey is DMRFIISQTZGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-22-15-9-13(14(19(20)21)8-12(15)17)18-10-16(23-2)11-6-4-3-5-7-11/h3-9,16,18H,10H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline?
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline has a molecular weight of 320.32 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline is sourced from PubChem (CID 133373461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).