3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline

C26H27F3N2O — CID 19772084

IUPAC3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C26H27F3N2O/c27-21-8-6-19(7-9-21)26(30-22-10-11-24(28)25(29)18-22)20-12-14-31(15-13-20)16-17-32-23-4-2-1-3-5-23/h1-11,18,20,26,30H,12-17H2
InChIKeyALIXJYUGIZZQFI-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.05
Rot. Bonds8

About 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline

3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline (PubChem CID 19772084) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline
PubChem CID19772084
Molecular FormulaC26H27F3N2O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline
SMILESFc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C26H27F3N2O/c27-21-8-6-19(7-9-21)26(30-22-10-11-24(28)25(29)18-22)20-12-14-31(15-13-20)16-17-32-23-4-2-1-3-5-23/h1-11,18,20,26,30H,12-17H2
InChIKeyALIXJYUGIZZQFI-UHFFFAOYSA-N
XLogP6.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline (CID 19772084) is 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline is Fc1ccc(C(Nc2ccc(F)c(F)c2)C2CCN(CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is ALIXJYUGIZZQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O/c27-21-8-6-19(7-9-21)26(30-22-10-11-24(28)25(29)18-22)20-12-14-31(15-13-20)16-17-32-23-4-2-1-3-5-23/h1-11,18,20,26,30H,12-17H2.
What are the key properties of 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline?
3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline has a molecular weight of 440.51 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 19772084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).