(1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol

C13H10F4O — CID 11885839

IUPAC(1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
SMILESCC1=C[C@H]2c3c(F)c(F)c(F)c(F)c3[C@@H]1C[C@@H]2O
InChIInChI=1S/C13H10F4O/c1-4-2-6-7(18)3-5(4)8-9(6)11(15)13(17)12(16)10(8)14/h2,5-7,18H,3H2,1H3/t5-,6-,7+/m1/s1
InChIKeyKXYKNMCNIHUNPC-QYNIQEEDSA-N
MW258.21 g/mol
LogP3.13
Rot. Bonds

About (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol

(1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol (PubChem CID 11885839) has the molecular formula C13H10F4O and a molecular weight of 258.21 g/mol. Its IUPAC name is (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol.

Molecular Properties

Compound Name(1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
PubChem CID11885839
Molecular FormulaC13H10F4O
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Name(1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
SMILESCC1=C[C@H]2c3c(F)c(F)c(F)c(F)c3[C@@H]1C[C@@H]2O
InChIInChI=1S/C13H10F4O/c1-4-2-6-7(18)3-5(4)8-9(6)11(15)13(17)12(16)10(8)14/h2,5-7,18H,3H2,1H3/t5-,6-,7+/m1/s1
InChIKeyKXYKNMCNIHUNPC-QYNIQEEDSA-N
XLogP3.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol
CID 4225235
2,6-dimethylbicyclo[2.2.1]hepta-2,5-diene
CID 14454999
(1R,3S,6R)-4-methylbicyclo[4.1.0]hept-4-en-3-ol
CID 23260985
(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol
CID 114203459
(1R,4R,7R)-7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929150
1-(11-acetyl-3,4,5,6-tetrafluoro-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethanone
CID 90482676
3,5-dimethylcyclohex-3-ene-1,2-diol
CID 85423702
(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol
CID 23264797
3-(2,6-difluoro-3-methylphenyl)cyclopentan-1-ol
CID 82822176
ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate
CID 87938295
1,2,3,4,5-pentafluoro-6-(3-methylcyclopentyl)benzene
CID 162505404
4,5,6,7-tetrafluoro-2,3-dihydro-1H-inden-1-ol
CID 130114805

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
The IUPAC name of (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol (CID 11885839) is (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol.
What is the SMILES notation for (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
The canonical SMILES for (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol is CC1=C[C@H]2c3c(F)c(F)c(F)c(F)c3[C@@H]1C[C@@H]2O.
What is the InChIKey of (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
The InChIKey is KXYKNMCNIHUNPC-QYNIQEEDSA-N. The full InChI is InChI=1S/C13H10F4O/c1-4-2-6-7(18)3-5(4)8-9(6)11(15)13(17)12(16)10(8)14/h2,5-7,18H,3H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol?
(1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol has a molecular weight of 258.21 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-3,4,5,6-tetrafluoro-11-methyltricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-ol is sourced from PubChem (CID 11885839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).