[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C16H13F2N3O6 — CID 7990092

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H13F2N3O6/c17-16(18)27-13-4-2-1-3-12(13)20-14(22)8-26-15(23)10-7-9(21(24)25)5-6-11(10)19/h1-7,16H,8,19H2,(H,20,22)
InChIKeyKVLQXLPKHJSFPI-UHFFFAOYSA-N
MW381.29 g/mol
LogP2.57
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990092) has the molecular formula C16H13F2N3O6 and a molecular weight of 381.29 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990092
Molecular FormulaC16H13F2N3O6
Molecular Weight381.29 g/mol
Exact Mass381.08
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H13F2N3O6/c17-16(18)27-13-4-2-1-3-12(13)20-14(22)8-26-15(23)10-7-9(21(24)25)5-6-11(10)19/h1-7,16H,8,19H2,(H,20,22)
InChIKeyKVLQXLPKHJSFPI-UHFFFAOYSA-N
XLogP2.57
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2622444
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46792973
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990272
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2400404
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228474
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990116

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990092) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is KVLQXLPKHJSFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O6/c17-16(18)27-13-4-2-1-3-12(13)20-14(22)8-26-15(23)10-7-9(21(24)25)5-6-11(10)19/h1-7,16H,8,19H2,(H,20,22).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 381.29 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).