(1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one

C13H8F4O — CID 23272508

IUPAC(1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one
SMILESC[C@]12C[C@H](C=CC1=O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H8F4O/c1-13-4-5(2-3-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h2-3,5H,4H2,1H3/t5-,13-/m0/s1
InChIKeyIKOXPCFNMPPCIB-QSGQRGAGSA-N
MW256.20 g/mol
LogP3.13
Rot. Bonds

About (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one

(1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one (PubChem CID 23272508) has the molecular formula C13H8F4O and a molecular weight of 256.20 g/mol. Its IUPAC name is (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one.

Molecular Properties

Compound Name(1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one
PubChem CID23272508
Molecular FormulaC13H8F4O
Molecular Weight256.20 g/mol
Exact Mass256.05
IUPAC Name(1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one
SMILESC[C@]12C[C@H](C=CC1=O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H8F4O/c1-13-4-5(2-3-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h2-3,5H,4H2,1H3/t5-,13-/m0/s1
InChIKeyIKOXPCFNMPPCIB-QSGQRGAGSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 53.13
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 (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one?
The IUPAC name of (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one (CID 23272508) is (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one.
What is the SMILES notation for (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one?
The canonical SMILES for (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one is C[C@]12C[C@H](C=CC1=O)c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one?
The InChIKey is IKOXPCFNMPPCIB-QSGQRGAGSA-N. The full InChI is InChI=1S/C13H8F4O/c1-13-4-5(2-3-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h2-3,5H,4H2,1H3/t5-,13-/m0/s1.
What are the key properties of (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one?
(1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one has a molecular weight of 256.20 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-one is sourced from PubChem (CID 23272508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).