(2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H13F3N2O2 — CID 59164719

IUPAC(2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)10-2-1-3-11(7-10)20-21-14(22)12-8-4-5-9(6-8)13(12)15(21)23/h1-5,7-9,12-13,20H,6H2/t8?,9?,12-,13+
InChIKeyLUNMVKCNTHMXKH-FNSGDYKBSA-N
MW322.29 g/mol
LogP2.84
Rot. Bonds2

About (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 59164719) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID59164719
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name(2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)10-2-1-3-11(7-10)20-21-14(22)12-8-4-5-9(6-8)13(12)15(21)23/h1-5,7-9,12-13,20H,6H2/t8?,9?,12-,13+
InChIKeyLUNMVKCNTHMXKH-FNSGDYKBSA-N
XLogP2.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 59164719) is (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LUNMVKCNTHMXKH-FNSGDYKBSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c17-16(18,19)10-2-1-3-11(7-10)20-21-14(22)12-8-4-5-9(6-8)13(12)15(21)23/h1-5,7-9,12-13,20H,6H2/t8?,9?,12-,13+.
What are the key properties of (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 322.29 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 59164719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).