(1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol

C7H12F2O4 — CID 11708235

IUPAC(1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@]1(O)[C@@H](O)[C@H](O)CCC1(F)F
InChIInChI=1S/C7H12F2O4/c8-7(9)2-1-4(11)5(12)6(7,13)3-10/h4-5,10-13H,1-3H2/t4-,5+,6+/m1/s1
InChIKeySRPSWKHLGRBOKI-SRQIZXRXSA-N
MW198.16 g/mol
LogP-1.14
Rot. Bonds1

About (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol

(1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11708235) has the molecular formula C7H12F2O4 and a molecular weight of 198.16 g/mol. Its IUPAC name is (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11708235
Molecular FormulaC7H12F2O4
Molecular Weight198.16 g/mol
Exact Mass198.07
IUPAC Name(1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@]1(O)[C@@H](O)[C@H](O)CCC1(F)F
InChIInChI=1S/C7H12F2O4/c8-7(9)2-1-4(11)5(12)6(7,13)3-10/h4-5,10-13H,1-3H2/t4-,5+,6+/m1/s1
InChIKeySRPSWKHLGRBOKI-SRQIZXRXSA-N
XLogP-1.14
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11708235) is (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@]1(O)[C@@H](O)[C@H](O)CCC1(F)F.
What is the InChIKey of (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is SRPSWKHLGRBOKI-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H12F2O4/c8-7(9)2-1-4(11)5(12)6(7,13)3-10/h4-5,10-13H,1-3H2/t4-,5+,6+/m1/s1.
What are the key properties of (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 198.16 g/mol, XLogP of -1.14, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-6,6-difluoro-1-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11708235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).