(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol

C7H10F2O2 — CID 102170362

IUPAC(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
SMILESC[C@H]1C=C[C@@H](O)[C@@H](O)C1(F)F
InChIInChI=1S/C7H10F2O2/c1-4-2-3-5(10)6(11)7(4,8)9/h2-6,10-11H,1H3/t4-,5+,6+/m0/s1
InChIKeyBYNCGSLJRSKAHE-KVQBGUIXSA-N
MW164.15 g/mol
LogP0.55
Rot. Bonds

About (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol

(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol (PubChem CID 102170362) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
PubChem CID102170362
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
SMILESC[C@H]1C=C[C@@H](O)[C@@H](O)C1(F)F
InChIInChI=1S/C7H10F2O2/c1-4-2-3-5(10)6(11)7(4,8)9/h2-6,10-11H,1H3/t4-,5+,6+/m0/s1
InChIKeyBYNCGSLJRSKAHE-KVQBGUIXSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol (CID 102170362) is (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol is C[C@H]1C=C[C@@H](O)[C@@H](O)C1(F)F.
What is the InChIKey of (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol?
The InChIKey is BYNCGSLJRSKAHE-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-4-2-3-5(10)6(11)7(4,8)9/h2-6,10-11H,1H3/t4-,5+,6+/m0/s1.
What are the key properties of (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol?
(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol has a molecular weight of 164.15 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 102170362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).