N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline

C15H13F3N2O5S — CID 133298124

IUPACN-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H13F3N2O5S/c1-2-25-14-6-3-9(7-11(14)16)19-12-5-4-10(8-13(12)20(21)22)26(23,24)15(17)18/h3-8,15,19H,2H2,1H3
InChIKeyFBVFZKVXFUOOFB-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.87
Rot. Bonds7

About N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline

N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline (PubChem CID 133298124) has the molecular formula C15H13F3N2O5S and a molecular weight of 390.34 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline
PubChem CID133298124
Molecular FormulaC15H13F3N2O5S
Molecular Weight390.34 g/mol
Exact Mass390.05
IUPAC NameN-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H13F3N2O5S/c1-2-25-14-6-3-9(7-11(14)16)19-12-5-4-10(8-13(12)20(21)22)26(23,24)15(17)18/h3-8,15,19H,2H2,1H3
InChIKeyFBVFZKVXFUOOFB-UHFFFAOYSA-N
XLogP3.87
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.87
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

3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633
4-(difluoromethylsulfonyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-nitroaniline
CID 133315910
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile
CID 34040323
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
4-[4-(ethoxymethyl)anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 133327303
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
CID 7963502
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline (CID 133298124) is N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline is CCOc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline?
The InChIKey is FBVFZKVXFUOOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5S/c1-2-25-14-6-3-9(7-11(14)16)19-12-5-4-10(8-13(12)20(21)22)26(23,24)15(17)18/h3-8,15,19H,2H2,1H3.
What are the key properties of N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline?
N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline has a molecular weight of 390.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 133298124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).