(3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan

C8H12F2O2 — CID 167164410

IUPAC(3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCC[C@H]1CO[C@H]2[C@@H]1OCC2(F)F
InChIInChI=1S/C8H12F2O2/c1-2-5-3-11-7-6(5)12-4-8(7,9)10/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyUSRWGPBRFPBTLX-XVMARJQXSA-N
MW178.18 g/mol
LogP1.45
Rot. Bonds1

About (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan

(3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (PubChem CID 167164410) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
PubChem CID167164410
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
SMILESCC[C@H]1CO[C@H]2[C@@H]1OCC2(F)F
InChIInChI=1S/C8H12F2O2/c1-2-5-3-11-7-6(5)12-4-8(7,9)10/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyUSRWGPBRFPBTLX-XVMARJQXSA-N
XLogP1.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The IUPAC name of (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan (CID 167164410) is (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan.
What is the SMILES notation for (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The canonical SMILES for (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is CC[C@H]1CO[C@H]2[C@@H]1OCC2(F)F.
What is the InChIKey of (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
The InChIKey is USRWGPBRFPBTLX-XVMARJQXSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-5-3-11-7-6(5)12-4-8(7,9)10/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan?
(3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan has a molecular weight of 178.18 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan is sourced from PubChem (CID 167164410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).