[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate

C20H21F3N2O5 — CID 4070020

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H21F3N2O5/c21-20(22,23)15-6-14(25(28)29)1-2-16(15)24-17(26)10-30-18(27)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,24,26)
InChIKeyFJEHIABULQVZJL-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.31
Rot. Bonds5

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4070020) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4070020
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H21F3N2O5/c21-20(22,23)15-6-14(25(28)29)1-2-16(15)24-17(26)10-30-18(27)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,24,26)
InChIKeyFJEHIABULQVZJL-UHFFFAOYSA-N
XLogP4.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.31
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] adamantane-1-carboxylate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate (CID 4070020) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is FJEHIABULQVZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c21-20(22,23)15-6-14(25(28)29)1-2-16(15)24-17(26)10-30-18(27)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,24,26).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 426.39 g/mol, XLogP of 4.31, 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] adamantane-1-carboxylate is sourced from PubChem (CID 4070020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).