(2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine

C12H13F2N — CID 135193069

IUPAC(2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine
SMILESFC1=CC2/C=C/C(F)C/C=C/NC2C=C1
InChIInChI=1S/C12H13F2N/c13-10-2-1-7-15-12-6-5-11(14)8-9(12)3-4-10/h1,3-10,12,15H,2H2/b4-3+,7-1+
InChIKeyRIERMYQXJQGKTA-WZQVGYOOSA-N
MW209.24 g/mol
LogP2.80
Rot. Bonds

About (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine

(2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine (PubChem CID 135193069) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine.

Molecular Properties

Compound Name(2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine
PubChem CID135193069
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name(2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine
SMILESFC1=CC2/C=C/C(F)C/C=C/NC2C=C1
InChIInChI=1S/C12H13F2N/c13-10-2-1-7-15-12-6-5-11(14)8-9(12)3-4-10/h1,3-10,12,15H,2H2/b4-3+,7-1+
InChIKeyRIERMYQXJQGKTA-WZQVGYOOSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-Propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyridine
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CID 153569869

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine?
The IUPAC name of (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine (CID 135193069) is (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine.
What is the SMILES notation for (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine?
The canonical SMILES for (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine is FC1=CC2/C=C/C(F)C/C=C/NC2C=C1.
What is the InChIKey of (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine?
The InChIKey is RIERMYQXJQGKTA-WZQVGYOOSA-N. The full InChI is InChI=1S/C12H13F2N/c13-10-2-1-7-15-12-6-5-11(14)8-9(12)3-4-10/h1,3-10,12,15H,2H2/b4-3+,7-1+.
What are the key properties of (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine?
(2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine has a molecular weight of 209.24 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-5,9-difluoro-4,5,7a,11a-tetrahydro-1H-1-benzazonine is sourced from PubChem (CID 135193069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).