2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol

C20H24F2N2O2 — CID 45241710

IUPAC2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCC(Nc3ccc(F)c(F)c3)C2)c1O
InChIInChI=1S/C20H24F2N2O2/c1-2-26-19-7-3-5-14(20(19)25)12-24-10-4-6-16(13-24)23-15-8-9-17(21)18(22)11-15/h3,5,7-9,11,16,23,25H,2,4,6,10,12-13H2,1H3
InChIKeyYMMIGJNZEMKWNE-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.15
Rot. Bonds6

About 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol

2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol (PubChem CID 45241710) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol
PubChem CID45241710
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2CCCC(Nc3ccc(F)c(F)c3)C2)c1O
InChIInChI=1S/C20H24F2N2O2/c1-2-26-19-7-3-5-14(20(19)25)12-24-10-4-6-16(13-24)23-15-8-9-17(21)18(22)11-15/h3,5,7-9,11,16,23,25H,2,4,6,10,12-13H2,1H3
InChIKeyYMMIGJNZEMKWNE-UHFFFAOYSA-N
XLogP4.15
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.15
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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Related Compounds

2-ethoxy-6-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]phenol
CID 45167838
2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 42213563
2-[(3-aminopiperidin-1-yl)methyl]-6-ethoxyphenol
CID 61296269
2-ethoxy-6-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenol
CID 82966226
(4-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25455195
2-ethoxy-6-[[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]phenol
CID 92770229
(3R)-N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
CID 25370484
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25298707
2-[2-[[(3S)-3-(4-fluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 26335964
[5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]furan-2-yl]methanol
CID 45253063
2-[[(3R)-3-(4-fluoroanilino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 25448122

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol (CID 45241710) is 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol is CCOc1cccc(CN2CCCC(Nc3ccc(F)c(F)c3)C2)c1O.
What is the InChIKey of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol?
The InChIKey is YMMIGJNZEMKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c1-2-26-19-7-3-5-14(20(19)25)12-24-10-4-6-16(13-24)23-15-8-9-17(21)18(22)11-15/h3,5,7-9,11,16,23,25H,2,4,6,10,12-13H2,1H3.
What are the key properties of 2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol?
2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol has a molecular weight of 362.42 g/mol, XLogP of 4.15, 6 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]-6-ethoxyphenol is sourced from PubChem (CID 45241710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).