[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate

C20H21ClF3NO3 — CID 3434972

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H21ClF3NO3/c21-19-8-12-5-13(9-19)7-18(6-12,11-19)17(27)28-10-16(26)25-15-4-2-1-3-14(15)20(22,23)24/h1-4,12-13H,5-11H2,(H,25,26)
InChIKeyUGIJGMXEOBPKNS-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.76
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate (PubChem CID 3434972) has the molecular formula C20H21ClF3NO3 and a molecular weight of 415.84 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate
PubChem CID3434972
Molecular FormulaC20H21ClF3NO3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H21ClF3NO3/c21-19-8-12-5-13(9-19)7-18(6-12,11-19)17(27)28-10-16(26)25-15-4-2-1-3-14(15)20(22,23)24/h1-4,12-13H,5-11H2,(H,25,26)
InChIKeyUGIJGMXEOBPKNS-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate (CID 3434972) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate?
The InChIKey is UGIJGMXEOBPKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO3/c21-19-8-12-5-13(9-19)7-18(6-12,11-19)17(27)28-10-16(26)25-15-4-2-1-3-14(15)20(22,23)24/h1-4,12-13H,5-11H2,(H,25,26).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 415.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 3434972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).