[(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate

C14H7F7O2 — CID 23271593

IUPAC[(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C=C[C@@H]2C[C@H]1c1c(F)c(F)c(F)c(F)c12)C(F)(F)F
InChIInChI=1S/C14H7F7O2/c15-9-7-4-1-2-6(23-13(22)14(19,20)21)5(3-4)8(7)10(16)12(18)11(9)17/h1-2,4-6H,3H2/t4-,5-,6+/m1/s1
InChIKeyOOWKJAKRALLXNG-PBXRRBTRSA-N
MW340.19 g/mol
LogP3.86
Rot. Bonds1

About [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate

[(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate (PubChem CID 23271593) has the molecular formula C14H7F7O2 and a molecular weight of 340.19 g/mol. Its IUPAC name is [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate
PubChem CID23271593
Molecular FormulaC14H7F7O2
Molecular Weight340.19 g/mol
Exact Mass340.03
IUPAC Name[(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C=C[C@@H]2C[C@H]1c1c(F)c(F)c(F)c(F)c12)C(F)(F)F
InChIInChI=1S/C14H7F7O2/c15-9-7-4-1-2-6(23-13(22)14(19,20)21)5(3-4)8(7)10(16)12(18)11(9)17/h1-2,4-6H,3H2/t4-,5-,6+/m1/s1
InChIKeyOOWKJAKRALLXNG-PBXRRBTRSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate (CID 23271593) is [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate is O=C(O[C@H]1C=C[C@@H]2C[C@H]1c1c(F)c(F)c(F)c(F)c12)C(F)(F)F.
What is the InChIKey of [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate?
The InChIKey is OOWKJAKRALLXNG-PBXRRBTRSA-N. The full InChI is InChI=1S/C14H7F7O2/c15-9-7-4-1-2-6(23-13(22)14(19,20)21)5(3-4)8(7)10(16)12(18)11(9)17/h1-2,4-6H,3H2/t4-,5-,6+/m1/s1.
What are the key properties of [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate?
[(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate has a molecular weight of 340.19 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9S)-3,4,5,6-tetrafluoro-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 23271593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).