1-(1-ethylpiperidin-4-yl)-3-fluoroazepine

C13H19FN2 — CID 174423793

IUPAC1-(1-ethylpiperidin-4-yl)-3-fluoroazepine
SMILESCCN1CCC(N2C=CC=CC(F)=C2)CC1
InChIInChI=1S/C13H19FN2/c1-2-15-9-6-13(7-10-15)16-8-4-3-5-12(14)11-16/h3-5,8,11,13H,2,6-7,9-10H2,1H3
InChIKeyZDTZIJMGDHGQRX-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.67
Rot. Bonds2

About 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine

1-(1-ethylpiperidin-4-yl)-3-fluoroazepine (PubChem CID 174423793) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-3-fluoroazepine
PubChem CID174423793
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-(1-ethylpiperidin-4-yl)-3-fluoroazepine
SMILESCCN1CCC(N2C=CC=CC(F)=C2)CC1
InChIInChI=1S/C13H19FN2/c1-2-15-9-6-13(7-10-15)16-8-4-3-5-12(14)11-16/h3-5,8,11,13H,2,6-7,9-10H2,1H3
InChIKeyZDTZIJMGDHGQRX-UHFFFAOYSA-N
XLogP2.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine (CID 174423793) is 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine is CCN1CCC(N2C=CC=CC(F)=C2)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine?
The InChIKey is ZDTZIJMGDHGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-2-15-9-6-13(7-10-15)16-8-4-3-5-12(14)11-16/h3-5,8,11,13H,2,6-7,9-10H2,1H3.
What are the key properties of 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine?
1-(1-ethylpiperidin-4-yl)-3-fluoroazepine has a molecular weight of 222.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-3-fluoroazepine is sourced from PubChem (CID 174423793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).