[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate

C13H11F3N2O5 — CID 4855643

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O5/c14-13(15,16)9-5-8(18(21)22)3-4-10(9)17-11(19)6-23-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,19)
InChIKeyNFALEKOTLRGERB-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.51
Rot. Bonds5

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 4855643) has the molecular formula C13H11F3N2O5 and a molecular weight of 332.23 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID4855643
Molecular FormulaC13H11F3N2O5
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O5/c14-13(15,16)9-5-8(18(21)22)3-4-10(9)17-11(19)6-23-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,19)
InChIKeyNFALEKOTLRGERB-UHFFFAOYSA-N
XLogP2.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.51
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'}

Analyze [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Flutamide
CID 3397
Hydroxyflutamide
CID 91649
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] butanoate
CID 4615121
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 5049117
(S)-N-[3-(Trifluoromethyl)-4-nitrophenyl]-2-methyloxirane-2-carboxamide
CID 10062787
3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14786036
N-(2-methyl-4-nitrophenyl)oxolane-2-carboxamide
CID 2932234
Ethyl 4-[(2-methyl-4-nitrophenyl)amino]-4-oxobutanoate
CID 2904808
2-ethoxy-N-(2-methyl-4-nitrophenyl)acetamide
CID 2948027
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4854913
(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 44348949
3,3-difluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14786038

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate (CID 4855643) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate is O=C(COC(=O)C1CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is NFALEKOTLRGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5/c14-13(15,16)9-5-8(18(21)22)3-4-10(9)17-11(19)6-23-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,19).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 332.23 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 4855643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).