(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C16H14F3NO2 — CID 69106201

IUPAC(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(20)22/h1-3,7-9,12-13H,4-6H2/t8-,9+,12+,13?/m0/s1
InChIKeyRKWDVHZCIMPDHQ-YCFMYPIESA-N
MW309.29 g/mol
LogP3.24
Rot. Bonds1

About (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 69106201) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID69106201
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(20)22/h1-3,7-9,12-13H,4-6H2/t8-,9+,12+,13?/m0/s1
InChIKeyRKWDVHZCIMPDHQ-YCFMYPIESA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 69106201) is (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RKWDVHZCIMPDHQ-YCFMYPIESA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(20)22/h1-3,7-9,12-13H,4-6H2/t8-,9+,12+,13?/m0/s1.
What are the key properties of (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 309.29 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 69106201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).