(3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C7H9BrF2O2 — CID 58208613

IUPAC(3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESFC(F)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Br
InChIInChI=1S/C7H9BrF2O2/c8-4-2-12-5-3(7(9)10)1-11-6(4)5/h3-7H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyLYJYRKGYVSHNHP-JGWLITMVSA-N
MW243.05 g/mol
LogP1.43
Rot. Bonds1

About (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 58208613) has the molecular formula C7H9BrF2O2 and a molecular weight of 243.05 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID58208613
Molecular FormulaC7H9BrF2O2
Molecular Weight243.05 g/mol
Exact Mass241.98
IUPAC Name(3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESFC(F)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Br
InChIInChI=1S/C7H9BrF2O2/c8-4-2-12-5-3(7(9)10)1-11-6(4)5/h3-7H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyLYJYRKGYVSHNHP-JGWLITMVSA-N
XLogP1.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 123528443
(3S,3aR,6aS)-6,6-difluoro-3-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 167164362
(3R,3aS,6aR)-6,6-difluoro-3-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 167164366
(3R,3aR,6aS)-6,6-difluoro-3-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 167164367
(3S,3aS)-6,6-difluoro-3-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 167164405
(3R,3aS)-6,6-difluoro-3-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 167164408
(3S,3aS,6aR)-6,6-difluoro-3-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 167164526
(3S)-6,6-difluoro-3-methyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan
CID 170419134
(3S,3aS,6R,6aR)-3-bromo-6-methylhexahydrofuro[3,2-b]furan
CID 58208585
(3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 70244642
(3aR)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 90097242
(3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 143609306

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 58208613) is (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is FC(F)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Br.
What is the InChIKey of (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is LYJYRKGYVSHNHP-JGWLITMVSA-N. The full InChI is InChI=1S/C7H9BrF2O2/c8-4-2-12-5-3(7(9)10)1-11-6(4)5/h3-7H,1-2H2/t3-,4+,5-,6-/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 243.05 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-bromo-3-(difluoromethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 58208613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).