2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol

C19H22F2N2O2 — CID 44522104

IUPAC2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCC(Nc3ccc(F)c(F)c3)C2)c(O)c1
InChIInChI=1S/C19H22F2N2O2/c1-25-16-6-4-13(19(24)10-16)11-23-8-2-3-15(12-23)22-14-5-7-17(20)18(21)9-14/h4-7,9-10,15,22,24H,2-3,8,11-12H2,1H3
InChIKeyVBNASNOQRHFFDQ-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.76
Rot. Bonds5

About 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol

2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol (PubChem CID 44522104) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol
PubChem CID44522104
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCC(Nc3ccc(F)c(F)c3)C2)c(O)c1
InChIInChI=1S/C19H22F2N2O2/c1-25-16-6-4-13(19(24)10-16)11-23-8-2-3-15(12-23)22-14-5-7-17(20)18(21)9-14/h4-7,9-10,15,22,24H,2-3,8,11-12H2,1H3
InChIKeyVBNASNOQRHFFDQ-UHFFFAOYSA-N
XLogP3.76
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol (CID 44522104) is 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCCC(Nc3ccc(F)c(F)c3)C2)c(O)c1.
What is the InChIKey of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol?
The InChIKey is VBNASNOQRHFFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-25-16-6-4-13(19(24)10-16)11-23-8-2-3-15(12-23)22-14-5-7-17(20)18(21)9-14/h4-7,9-10,15,22,24H,2-3,8,11-12H2,1H3.
What are the key properties of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol?
2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol has a molecular weight of 348.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 44522104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).