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

C9H12FN3O2 — CID 15870750

IUPAC(3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2[C@@H](N=[N+]=[N-])[C@@H](F)C=C[C@H]2O1
InChIInChI=1S/C9H12FN3O2/c1-9(2)14-6-4-3-5(10)7(12-13-11)8(6)15-9/h3-8H,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyUVIIOXKHVHZJCB-FKSUSPILSA-N
MW213.21 g/mol
LogP2.09
Rot. Bonds1

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

(3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 15870750) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID15870750
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name(3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2[C@@H](N=[N+]=[N-])[C@@H](F)C=C[C@H]2O1
InChIInChI=1S/C9H12FN3O2/c1-9(2)14-6-4-3-5(10)7(12-13-11)8(6)15-9/h3-8H,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyUVIIOXKHVHZJCB-FKSUSPILSA-N
XLogP2.09
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 15870750) is (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2[C@@H](N=[N+]=[N-])[C@@H](F)C=C[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is UVIIOXKHVHZJCB-FKSUSPILSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-9(2)14-6-4-3-5(10)7(12-13-11)8(6)15-9/h3-8H,1-2H3/t5-,6+,7-,8+/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 213.21 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-4-azido-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 15870750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).