(1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane

C8H12F2O2 — CID 88956072

IUPAC(1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCC(C(F)F)[C@H]1OC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H12F2O2/c1-2-4(8(9)10)6-7-5(12-7)3-11-6/h4-8H,2-3H2,1H3/t4?,5-,6+,7-/m0/s1
InChIKeyNWYPRKIFHAGEEM-VCMXMKNLSA-N
MW178.18 g/mol
LogP1.44
Rot. Bonds3

About (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane

(1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 88956072) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID88956072
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCC(C(F)F)[C@H]1OC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H12F2O2/c1-2-4(8(9)10)6-7-5(12-7)3-11-6/h4-8H,2-3H2,1H3/t4?,5-,6+,7-/m0/s1
InChIKeyNWYPRKIFHAGEEM-VCMXMKNLSA-N
XLogP1.44
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,5S)-2-[(2S)-1,1-difluorobutan-2-yl]-3,6-dioxabicyclo[3.1.0]hexane
CID 58208604
2-[(2,2,3,3,4,5,5,6,6,7,7-Undecafluoro-4-methylheptoxy)methyl]oxirane
CID 132198528
(2R)-2-[(2S)-3-ethyloxiran-2-yl]-5,5-difluoro-2-methyloxane
CID 162596598
(1R,2R,5S)-2-[(2S)-butan-2-yl]-3,6-dioxabicyclo[3.1.0]hexane
CID 58208623
(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
CID 88956071

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane (CID 88956072) is (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane is CCC(C(F)F)[C@H]1OC[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is NWYPRKIFHAGEEM-VCMXMKNLSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-4(8(9)10)6-7-5(12-7)3-11-6/h4-8H,2-3H2,1H3/t4?,5-,6+,7-/m0/s1.
What are the key properties of (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 178.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-(1,1-difluorobutan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 88956072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).