ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate

C11H11F3N2O4 — CID 75492676

IUPACethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1[N+](=O)[O-])C(F)F
InChIInChI=1S/C11H11F3N2O4/c1-2-20-10(17)6-15(11(13)14)8-4-3-7(12)5-9(8)16(18)19/h3-5,11H,2,6H2,1H3
InChIKeyYMGZANHKAAFNTD-UHFFFAOYSA-N
MW292.21 g/mol
LogP2.33
Rot. Bonds6

About ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate

ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate (PubChem CID 75492676) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
PubChem CID75492676
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Nameethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1[N+](=O)[O-])C(F)F
InChIInChI=1S/C11H11F3N2O4/c1-2-20-10(17)6-15(11(13)14)8-4-3-7(12)5-9(8)16(18)19/h3-5,11H,2,6H2,1H3
InChIKeyYMGZANHKAAFNTD-UHFFFAOYSA-N
XLogP2.33
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
CID 66100693
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
ethyl 2-(2,4-difluoro-N-methylanilino)acetate
CID 115257298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate?
The IUPAC name of ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate (CID 75492676) is ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate.
What is the SMILES notation for ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate?
The canonical SMILES for ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate is CCOC(=O)CN(c1ccc(F)cc1[N+](=O)[O-])C(F)F.
What is the InChIKey of ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate?
The InChIKey is YMGZANHKAAFNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-2-20-10(17)6-15(11(13)14)8-4-3-7(12)5-9(8)16(18)19/h3-5,11H,2,6H2,1H3.
What are the key properties of ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate?
ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate has a molecular weight of 292.21 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate is sourced from PubChem (CID 75492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).