(3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole

C12H12F2O2 — CID 146554518

IUPAC(3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
SMILESFC1(F)CC2OC(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C12H12F2O2/c13-12(14)6-9-10(7-12)16-11(15-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10?,11?/m1/s1
InChIKeyICLHBFQFVZJJDB-KPPDAEKUSA-N
MW226.22 g/mol
LogP2.90
Rot. Bonds1

About (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole

(3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole (PubChem CID 146554518) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
PubChem CID146554518
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name(3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
SMILESFC1(F)CC2OC(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C12H12F2O2/c13-12(14)6-9-10(7-12)16-11(15-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10?,11?/m1/s1
InChIKeyICLHBFQFVZJJDB-KPPDAEKUSA-N
XLogP2.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
The IUPAC name of (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole (CID 146554518) is (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole is FC1(F)CC2OC(c3ccccc3)O[C@@H]2C1.
What is the InChIKey of (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
The InChIKey is ICLHBFQFVZJJDB-KPPDAEKUSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14)6-9-10(7-12)16-11(15-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10?,11?/m1/s1.
What are the key properties of (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
(3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole has a molecular weight of 226.22 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5,5-difluoro-2-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxole is sourced from PubChem (CID 146554518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).