[1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate

C22H26FNO2 — CID 44348080

IUPAC[1-(3-phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate
SMILESC1CC(CN(C1)CCCC2=CC=CC=C2)COC(=O)C3=CC=CC=C3F
InChIInChI=1S/C22H26FNO2/c23-21-13-5-4-12-20(21)22(25)26-17-19-11-7-15-24(16-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2
InChIKeyDQHZQQORLJPWBW-UHFFFAOYSA-N
MW355.40 g/mol
LogP5.00
Rot. Bonds8

About [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate

[1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate (PubChem CID 44348080) has the molecular formula C22H26FNO2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [1-(3-phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate
PubChem CID44348080
Molecular FormulaC22H26FNO2
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name[1-(3-phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate
SMILESC1CC(CN(C1)CCCC2=CC=CC=C2)COC(=O)C3=CC=CC=C3F
InChIInChI=1S/C22H26FNO2/c23-21-13-5-4-12-20(21)22(25)26-17-19-11-7-15-24(16-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2
InChIKeyDQHZQQORLJPWBW-UHFFFAOYSA-N
XLogP5.00
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity424

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate?
The IUPAC name of [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate (CID 44348080) is [1-(3-phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate is C1CC(CN(C1)CCCC2=CC=CC=C2)COC(=O)C3=CC=CC=C3F.
What is the InChIKey of [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate?
The InChIKey is DQHZQQORLJPWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c23-21-13-5-4-12-20(21)22(25)26-17-19-11-7-15-24(16-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2.
What are the key properties of [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate?
[1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate has a molecular weight of 355.40 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 44348080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).