(2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one

C15H5F9O — CID 139183763

IUPAC(2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one
SMILESO=C1[C@@]2(F)C[C@H]3C[C@]1(F)[C@@]3(F)C(c1c(F)c(F)c(F)c(F)c1F)=C2F
InChIInChI=1S/C15H5F9O/c16-6-4(7(17)9(19)10(20)8(6)18)5-11(21)13(22)1-3-2-14(23,12(13)25)15(3,5)24/h3H,1-2H2/t3-,13+,14+,15-/m0/s1
InChIKeyFXKAEKXMHPRKIC-IVAXCTQTSA-N
MW372.19 g/mol
LogP4.19
Rot. Bonds1

About (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one

(2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one (PubChem CID 139183763) has the molecular formula C15H5F9O and a molecular weight of 372.19 g/mol. Its IUPAC name is (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one.

Molecular Properties

Compound Name(2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one
PubChem CID139183763
Molecular FormulaC15H5F9O
Molecular Weight372.19 g/mol
Exact Mass372.02
IUPAC Name(2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one
SMILESO=C1[C@@]2(F)C[C@H]3C[C@]1(F)[C@@]3(F)C(c1c(F)c(F)c(F)c(F)c1F)=C2F
InChIInChI=1S/C15H5F9O/c16-6-4(7(17)9(19)10(20)8(6)18)5-11(21)13(22)1-3-2-14(23,12(13)25)15(3,5)24/h3H,1-2H2/t3-,13+,14+,15-/m0/s1
InChIKeyFXKAEKXMHPRKIC-IVAXCTQTSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one?
The IUPAC name of (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one (CID 139183763) is (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one.
What is the SMILES notation for (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one?
The canonical SMILES for (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one is O=C1[C@@]2(F)C[C@H]3C[C@]1(F)[C@@]3(F)C(c1c(F)c(F)c(F)c(F)c1F)=C2F.
What is the InChIKey of (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one?
The InChIKey is FXKAEKXMHPRKIC-IVAXCTQTSA-N. The full InChI is InChI=1S/C15H5F9O/c16-6-4(7(17)9(19)10(20)8(6)18)5-11(21)13(22)1-3-2-14(23,12(13)25)15(3,5)24/h3H,1-2H2/t3-,13+,14+,15-/m0/s1.
What are the key properties of (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one?
(2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one has a molecular weight of 372.19 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one is sourced from PubChem (CID 139183763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).