(1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol

C13H12F4O2 — CID 23273284

IUPAC(1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol
SMILESCO[C@@]12CC[C@@H](C[C@@H]1O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H12F4O2/c1-19-13-3-2-5(4-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h5-6,18H,2-4H2,1H3/t5-,6-,13-/m0/s1
InChIKeyPJHVSISQVHWYPJ-BIOYQXMXSA-N
MW276.23 g/mol
LogP2.73
Rot. Bonds1

About (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol

(1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol (PubChem CID 23273284) has the molecular formula C13H12F4O2 and a molecular weight of 276.23 g/mol. Its IUPAC name is (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol.

Molecular Properties

Compound Name(1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol
PubChem CID23273284
Molecular FormulaC13H12F4O2
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Name(1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol
SMILESCO[C@@]12CC[C@@H](C[C@@H]1O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H12F4O2/c1-19-13-3-2-5(4-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h5-6,18H,2-4H2,1H3/t5-,6-,13-/m0/s1
InChIKeyPJHVSISQVHWYPJ-BIOYQXMXSA-N
XLogP2.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
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'}

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Related Compounds

N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine
CID 171983502
1,2,3,4,5-pentafluoro-6-(3-methylcyclopentyl)benzene
CID 162505404
5-(4-chlorophenyl)-2,2-dimethylcyclohexan-1-ol
CID 23373017
(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 58388363
3-(2,6-difluoro-3-methylphenyl)cyclopentan-1-ol
CID 82822176
methyl 2-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 102102674
3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one
CID 3926875
trans-(1R,5R)-5-ethyl-2,2-dimethoxycyclohexan-1-ol
CID 130831888
diethoxy-hydroxy-[3-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]silane
CID 90171536
4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene
CID 143909092
5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
CID 91600959
3-(2,6-difluorophenyl)cyclohexan-1-ol
CID 64514606

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol?
The IUPAC name of (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol (CID 23273284) is (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol.
What is the SMILES notation for (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol?
The canonical SMILES for (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol is CO[C@@]12CC[C@@H](C[C@@H]1O)c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol?
The InChIKey is PJHVSISQVHWYPJ-BIOYQXMXSA-N. The full InChI is InChI=1S/C13H12F4O2/c1-19-13-3-2-5(4-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h5-6,18H,2-4H2,1H3/t5-,6-,13-/m0/s1.
What are the key properties of (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol?
(1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol has a molecular weight of 276.23 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-ol is sourced from PubChem (CID 23273284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).