[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate

C17H13F3N2O5 — CID 2091999

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)12-5-7-13(8-6-12)21-15(23)10-27-16(24)9-11-3-1-2-4-14(11)22(25)26/h1-8H,9-10H2,(H,21,23)
InChIKeyFZCDYMSMIOQSAQ-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.34
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate (PubChem CID 2091999) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
PubChem CID2091999
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)12-5-7-13(8-6-12)21-15(23)10-27-16(24)9-11-3-1-2-4-14(11)22(25)26/h1-8H,9-10H2,(H,21,23)
InChIKeyFZCDYMSMIOQSAQ-UHFFFAOYSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765971
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833036
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7832893
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2642055
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789063
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2,6-dichlorophenyl)acetate
CID 7767308
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate
CID 8765931
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate (CID 2091999) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate is O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is FZCDYMSMIOQSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-17(19,20)12-5-7-13(8-6-12)21-15(23)10-27-16(24)9-11-3-1-2-4-14(11)22(25)26/h1-8H,9-10H2,(H,21,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 382.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 2091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).