[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C17H14F2N2O6 — CID 2119005

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N2O6/c1-10-11(5-4-7-13(10)21(24)25)16(23)26-9-15(22)20-12-6-2-3-8-14(12)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)
InChIKeyKTNQYDJJDQFSSZ-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.30
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2119005) has the molecular formula C17H14F2N2O6 and a molecular weight of 380.30 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2119005
Molecular FormulaC17H14F2N2O6
Molecular Weight380.30 g/mol
Exact Mass380.08
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N2O6/c1-10-11(5-4-7-13(10)21(24)25)16(23)26-9-15(22)20-12-6-2-3-8-14(12)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)
InChIKeyKTNQYDJJDQFSSZ-UHFFFAOYSA-N
XLogP3.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.30
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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2622444
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2116222
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2119005) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is KTNQYDJJDQFSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O6/c1-10-11(5-4-7-13(10)21(24)25)16(23)26-9-15(22)20-12-6-2-3-8-14(12)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 380.30 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2119005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).