4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline

C22H25FN2 — CID 10806801

IUPAC4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline
SMILESNc1ccc(C#CCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2/c23-21-8-4-19(5-9-21)17-20-12-15-25(16-13-20)14-2-1-3-18-6-10-22(24)11-7-18/h4-11,20H,2,12-17,24H2
InChIKeySBPJSDPAXDUZCO-UHFFFAOYSA-N
MW336.45 g/mol
LogP4.10
Rot. Bonds4

About 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline

4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline (PubChem CID 10806801) has the molecular formula C22H25FN2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline.

Molecular Properties

Compound Name4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline
PubChem CID10806801
Molecular FormulaC22H25FN2
Molecular Weight336.45 g/mol
Exact Mass336.20
IUPAC Name4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline
SMILESNc1ccc(C#CCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2/c23-21-8-4-19(5-9-21)17-20-12-15-25(16-13-20)14-2-1-3-18-6-10-22(24)11-7-18/h4-11,20H,2,12-17,24H2
InChIKeySBPJSDPAXDUZCO-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline?
The IUPAC name of 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline (CID 10806801) is 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline.
What is the SMILES notation for 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline?
The canonical SMILES for 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline is Nc1ccc(C#CCCN2CCC(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline?
The InChIKey is SBPJSDPAXDUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2/c23-21-8-4-19(5-9-21)17-20-12-15-25(16-13-20)14-2-1-3-18-6-10-22(24)11-7-18/h4-11,20H,2,12-17,24H2.
What are the key properties of 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline?
4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline has a molecular weight of 336.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]but-1-ynyl]aniline is sourced from PubChem (CID 10806801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).