(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C9H13FO2 — CID 15965778

IUPAC(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C[C@@H](F)C=C[C@H]2O1
InChIInChI=1S/C9H13FO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-4,6-8H,5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyGEVSWOWUNOTTCH-RNJXMRFFSA-N
MW172.20 g/mol
LogP1.80
Rot. Bonds

About (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 15965778) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID15965778
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C[C@@H](F)C=C[C@H]2O1
InChIInChI=1S/C9H13FO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-4,6-8H,5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyGEVSWOWUNOTTCH-RNJXMRFFSA-N
XLogP1.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
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 (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 15965778) is (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2C[C@@H](F)C=C[C@H]2O1.
What is the InChIKey of (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is GEVSWOWUNOTTCH-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H13FO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-4,6-8H,5H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 172.20 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 15965778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).