[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate

C18H15F3N2O6 — CID 9139932

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
SMILESO=C(COC(=O)CCOc1ccccc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N2O6/c19-18(20,21)12-6-7-14(15(10-12)23(26)27)22-16(24)11-29-17(25)8-9-28-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,24)
InChIKeyVEVLISSAMPBNTF-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.56
Rot. Bonds8

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 9139932) has the molecular formula C18H15F3N2O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
PubChem CID9139932
Molecular FormulaC18H15F3N2O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
SMILESO=C(COC(=O)CCOc1ccccc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N2O6/c19-18(20,21)12-6-7-14(15(10-12)23(26)27)22-16(24)11-29-17(25)8-9-28-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,24)
InChIKeyVEVLISSAMPBNTF-UHFFFAOYSA-N
XLogP3.56
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.56
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-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841537
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705664
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4024306
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751366
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate (CID 9139932) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate is O=C(COC(=O)CCOc1ccccc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is VEVLISSAMPBNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6/c19-18(20,21)12-6-7-14(15(10-12)23(26)27)22-16(24)11-29-17(25)8-9-28-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,24).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 412.32 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 9139932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).