3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline

C19H23FN2O — CID 67461773

IUPAC3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline
SMILESNc1cccc(C(CC2(F)CCNCC2)Oc2ccccc2)c1
InChIInChI=1S/C19H23FN2O/c20-19(9-11-22-12-10-19)14-18(15-5-4-6-16(21)13-15)23-17-7-2-1-3-8-17/h1-8,13,18,22H,9-12,14,21H2
InChIKeyDFCCDYRSXAAGNG-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.87
Rot. Bonds5

About 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline

3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline (PubChem CID 67461773) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline.

Molecular Properties

Compound Name3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline
PubChem CID67461773
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline
SMILESNc1cccc(C(CC2(F)CCNCC2)Oc2ccccc2)c1
InChIInChI=1S/C19H23FN2O/c20-19(9-11-22-12-10-19)14-18(15-5-4-6-16(21)13-15)23-17-7-2-1-3-8-17/h1-8,13,18,22H,9-12,14,21H2
InChIKeyDFCCDYRSXAAGNG-UHFFFAOYSA-N
XLogP3.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline?
The IUPAC name of 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline (CID 67461773) is 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline.
What is the SMILES notation for 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline?
The canonical SMILES for 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline is Nc1cccc(C(CC2(F)CCNCC2)Oc2ccccc2)c1.
What is the InChIKey of 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline?
The InChIKey is DFCCDYRSXAAGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O/c20-19(9-11-22-12-10-19)14-18(15-5-4-6-16(21)13-15)23-17-7-2-1-3-8-17/h1-8,13,18,22H,9-12,14,21H2.
What are the key properties of 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline?
3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline has a molecular weight of 314.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline is sourced from PubChem (CID 67461773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).