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

C15H13F3N2O4 — CID 133373351

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCc2ccccc2OC(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H13F3N2O4/c1-23-14-7-11(12(20(21)22)6-10(14)16)19-8-9-4-2-3-5-13(9)24-15(17)18/h2-7,15,19H,8H2,1H3
InChIKeyYESFPCPUAZCRPD-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.96
Rot. Bonds7

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

N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline (PubChem CID 133373351) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
PubChem CID133373351
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCc2ccccc2OC(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H13F3N2O4/c1-23-14-7-11(12(20(21)22)6-10(14)16)19-8-9-4-2-3-5-13(9)24-15(17)18/h2-7,15,19H,8H2,1H3
InChIKeyYESFPCPUAZCRPD-UHFFFAOYSA-N
XLogP3.96
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.96
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-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methoxy-4-methylaniline
CID 60932232
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
CID 133373461
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
CID 133374159

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline (CID 133373351) is N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline is COc1cc(NCc2ccccc2OC(F)F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The InChIKey is YESFPCPUAZCRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-23-14-7-11(12(20(21)22)6-10(14)16)19-8-9-4-2-3-5-13(9)24-15(17)18/h2-7,15,19H,8H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline has a molecular weight of 342.27 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133373351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).