(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one

C17H16F3NO — CID 69151810

IUPAC(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESO=C1[C@H]2[C@@H](CN1c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H16F3NO/c18-17(19,20)12-2-1-3-13(8-12)21-9-14-10-4-6-11(7-5-10)15(14)16(21)22/h1-4,6,8,10-11,14-15H,5,7,9H2/t10-,11+,14-,15+/m0/s1
InChIKeyJWAXGEHEKUAEAU-IDTSFGKNSA-N
MW307.31 g/mol
LogP3.88
Rot. Bonds1

About (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one

(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one (PubChem CID 69151810) has the molecular formula C17H16F3NO and a molecular weight of 307.31 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
PubChem CID69151810
Molecular FormulaC17H16F3NO
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESO=C1[C@H]2[C@@H](CN1c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H16F3NO/c18-17(19,20)12-2-1-3-13(8-12)21-9-14-10-4-6-11(7-5-10)15(14)16(21)22/h1-4,6,8,10-11,14-15H,5,7,9H2/t10-,11+,14-,15+/m0/s1
InChIKeyJWAXGEHEKUAEAU-IDTSFGKNSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4608305
(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 811359
(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70482571
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71341015
(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71351790
3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 140976510
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98052755

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one (CID 69151810) is (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one is O=C1[C@H]2[C@@H](CN1c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
The InChIKey is JWAXGEHEKUAEAU-IDTSFGKNSA-N. The full InChI is InChI=1S/C17H16F3NO/c18-17(19,20)12-2-1-3-13(8-12)21-9-14-10-4-6-11(7-5-10)15(14)16(21)22/h1-4,6,8,10-11,14-15H,5,7,9H2/t10-,11+,14-,15+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one has a molecular weight of 307.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one is sourced from PubChem (CID 69151810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).