1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione

C13H12F5NO2 — CID 10892233

IUPAC1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
SMILESO=C1C=C2CCCCN(CC(F)(F)C(F)(F)F)C2=CC1=O
InChIInChI=1S/C13H12F5NO2/c14-12(15,13(16,17)18)7-19-4-2-1-3-8-5-10(20)11(21)6-9(8)19/h5-6H,1-4,7H2
InChIKeyHHWUBDSGMDGWJI-UHFFFAOYSA-N
MW309.23 g/mol
LogP2.63
Rot. Bonds2

About 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione

1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione (PubChem CID 10892233) has the molecular formula C13H12F5NO2 and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione.

Molecular Properties

Compound Name1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
PubChem CID10892233
Molecular FormulaC13H12F5NO2
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
SMILESO=C1C=C2CCCCN(CC(F)(F)C(F)(F)F)C2=CC1=O
InChIInChI=1S/C13H12F5NO2/c14-12(15,13(16,17)18)7-19-4-2-1-3-8-5-10(20)11(21)6-9(8)19/h5-6H,1-4,7H2
InChIKeyHHWUBDSGMDGWJI-UHFFFAOYSA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
The IUPAC name of 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione (CID 10892233) is 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione.
What is the SMILES notation for 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
The canonical SMILES for 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione is O=C1C=C2CCCCN(CC(F)(F)C(F)(F)F)C2=CC1=O.
What is the InChIKey of 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
The InChIKey is HHWUBDSGMDGWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO2/c14-12(15,13(16,17)18)7-19-4-2-1-3-8-5-10(20)11(21)6-9(8)19/h5-6H,1-4,7H2.
What are the key properties of 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione has a molecular weight of 309.23 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,3-pentafluoropropyl)-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione is sourced from PubChem (CID 10892233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).