8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium

C19H23FN+ — CID 123948511

IUPAC8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium
SMILESCCC1(CC)CC[n+]2c(CF)cccc2-c2ccccc21
InChIInChI=1S/C19H23FN/c1-3-19(4-2)12-13-21-15(14-20)8-7-11-18(21)16-9-5-6-10-17(16)19/h5-11H,3-4,12-14H2,1-2H3/q+1
InChIKeyCCHFADOSCSBPIW-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.57
Rot. Bonds3

About 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium

8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium (PubChem CID 123948511) has the molecular formula C19H23FN+ and a molecular weight of 284.40 g/mol. Its IUPAC name is 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium.

Molecular Properties

Compound Name8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium
PubChem CID123948511
Molecular FormulaC19H23FN+
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium
SMILESCCC1(CC)CC[n+]2c(CF)cccc2-c2ccccc21
InChIInChI=1S/C19H23FN/c1-3-19(4-2)12-13-21-15(14-20)8-7-11-18(21)16-9-5-6-10-17(16)19/h5-11H,3-4,12-14H2,1-2H3/q+1
InChIKeyCCHFADOSCSBPIW-UHFFFAOYSA-N
XLogP4.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
The IUPAC name of 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium (CID 123948511) is 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium.
What is the SMILES notation for 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
The canonical SMILES for 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium is CCC1(CC)CC[n+]2c(CF)cccc2-c2ccccc21.
What is the InChIKey of 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
The InChIKey is CCHFADOSCSBPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN/c1-3-19(4-2)12-13-21-15(14-20)8-7-11-18(21)16-9-5-6-10-17(16)19/h5-11H,3-4,12-14H2,1-2H3/q+1.
What are the key properties of 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium has a molecular weight of 284.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-4-(fluoromethyl)-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium is sourced from PubChem (CID 123948511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).