(1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol

C12H12F2O2 — CID 15953498

IUPAC(1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol
SMILESO[C@@H]1[C@H]2Cc3c(ccc(F)c3F)[C@H](C2)[C@@H]1O
InChIInChI=1S/C12H12F2O2/c13-9-2-1-6-7(10(9)14)3-5-4-8(6)12(16)11(5)15/h1-2,5,8,11-12,15-16H,3-4H2/t5-,8-,11+,12-/m0/s1
InChIKeyZZKAHJDRQCXUSI-MVFSZRQGSA-N
MW226.22 g/mol
LogP1.35
Rot. Bonds

About (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol

(1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol (PubChem CID 15953498) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol.

Molecular Properties

Compound Name(1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol
PubChem CID15953498
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name(1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol
SMILESO[C@@H]1[C@H]2Cc3c(ccc(F)c3F)[C@H](C2)[C@@H]1O
InChIInChI=1S/C12H12F2O2/c13-9-2-1-6-7(10(9)14)3-5-4-8(6)12(16)11(5)15/h1-2,5,8,11-12,15-16H,3-4H2/t5-,8-,11+,12-/m0/s1
InChIKeyZZKAHJDRQCXUSI-MVFSZRQGSA-N
XLogP1.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 135056683
2-(2,3,4-trifluorophenyl)adamantane
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8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886680
7,8-difluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886352
1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea
CID 99779132
5,6-difluoro-2-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139869718

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol?
The IUPAC name of (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol (CID 15953498) is (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol.
What is the SMILES notation for (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol?
The canonical SMILES for (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol is O[C@@H]1[C@H]2Cc3c(ccc(F)c3F)[C@H](C2)[C@@H]1O.
What is the InChIKey of (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol?
The InChIKey is ZZKAHJDRQCXUSI-MVFSZRQGSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-9-2-1-6-7(10(9)14)3-5-4-8(6)12(16)11(5)15/h1-2,5,8,11-12,15-16H,3-4H2/t5-,8-,11+,12-/m0/s1.
What are the key properties of (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol?
(1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol has a molecular weight of 226.22 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol is sourced from PubChem (CID 15953498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).