[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C18H19F3N2O5 — CID 3439021

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O5/c19-18(20,21)14-8-13(23(26)27)3-4-15(14)22-16(24)9-28-17(25)7-12-6-10-1-2-11(12)5-10/h3-4,8,10-12H,1-2,5-7,9H2,(H,22,24)
InChIKeyPPSMOBOWPJWWCF-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.92
Rot. Bonds6

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 3439021) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID3439021
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O5/c19-18(20,21)14-8-13(23(26)27)3-4-15(14)22-16(24)9-28-17(25)7-12-6-10-1-2-11(12)5-10/h3-4,8,10-12H,1-2,5-7,9H2,(H,22,24)
InChIKeyPPSMOBOWPJWWCF-UHFFFAOYSA-N
XLogP3.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 3439021) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is PPSMOBOWPJWWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c19-18(20,21)14-8-13(23(26)27)3-4-15(14)22-16(24)9-28-17(25)7-12-6-10-1-2-11(12)5-10/h3-4,8,10-12H,1-2,5-7,9H2,(H,22,24).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 400.35 g/mol, XLogP of 3.92, 6 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] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 3439021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).