[2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene

C21H13F5N2O5 — CID 174756942

IUPAC[2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene
SMILESO=COc1c(C(=O)Nc2ccc(F)cc2F)cccc1C(F)(F)F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C15H8F5NO3.C6H5NO2/c16-8-4-5-12(11(17)6-8)21-14(23)9-2-1-3-10(15(18,19)20)13(9)24-7-22;8-7(9)6-4-2-1-3-5-6/h1-7H,(H,21,23);1-5H
InChIKeyOXGBUWJCRBZZOM-UHFFFAOYSA-N
MW468.33 g/mol
LogP5.37
Rot. Bonds5

About [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene

[2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene (PubChem CID 174756942) has the molecular formula C21H13F5N2O5 and a molecular weight of 468.33 g/mol. Its IUPAC name is [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene.

Molecular Properties

Compound Name[2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene
PubChem CID174756942
Molecular FormulaC21H13F5N2O5
Molecular Weight468.33 g/mol
Exact Mass468.07
IUPAC Name[2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene
SMILESO=COc1c(C(=O)Nc2ccc(F)cc2F)cccc1C(F)(F)F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C15H8F5NO3.C6H5NO2/c16-8-4-5-12(11(17)6-8)21-14(23)9-2-1-3-10(15(18,19)20)13(9)24-7-22;8-7(9)6-4-2-1-3-5-6/h1-7H,(H,21,23);1-5H
InChIKeyOXGBUWJCRBZZOM-UHFFFAOYSA-N
XLogP5.37
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-(trifluoromethyl)benzamide
CID 2524391
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
2-chloro-N-(2,4-difluorophenyl)-5-nitrobenzamide
CID 776265
N-(2,5-difluorophenyl)-2-(trifluoromethyl)benzamide
CID 7958863
2,4-difluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 8896585
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721
[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate
CID 174757424
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847
N-(2,4-difluorophenyl)-3-(4-nitrophenyl)sulfanylbenzamide
CID 70867918
2,4-difluoro-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 108808620
N-(2,4-difluorophenyl)-2,6-difluorobenzamide
CID 2796874
N-(2,4-difluorophenyl)-2-(methylamino)benzamide
CID 23937514

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene?
The IUPAC name of [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene (CID 174756942) is [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene.
What is the SMILES notation for [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene?
The canonical SMILES for [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene is O=COc1c(C(=O)Nc2ccc(F)cc2F)cccc1C(F)(F)F.O=[N+]([O-])c1ccccc1.
What is the InChIKey of [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene?
The InChIKey is OXGBUWJCRBZZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5NO3.C6H5NO2/c16-8-4-5-12(11(17)6-8)21-14(23)9-2-1-3-10(15(18,19)20)13(9)24-7-22;8-7(9)6-4-2-1-3-5-6/h1-7H,(H,21,23);1-5H.
What are the key properties of [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene?
[2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene has a molecular weight of 468.33 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene is sourced from PubChem (CID 174756942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).