2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol

C20H24F2N2O2 — CID 42213563

IUPAC2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1ccccc1CN1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H24F2N2O2/c21-18-8-7-16(12-19(18)22)23-17-5-3-9-24(14-17)13-15-4-1-2-6-20(15)26-11-10-25/h1-2,4,6-8,12,17,23,25H,3,5,9-11,13-14H2/t17-/m0/s1
InChIKeyLUELLEGLYPPFCN-KRWDZBQOSA-N
MW362.42 g/mol
LogP3.41
Rot. Bonds7

About 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol

2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 42213563) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
PubChem CID42213563
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1ccccc1CN1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H24F2N2O2/c21-18-8-7-16(12-19(18)22)23-17-5-3-9-24(14-17)13-15-4-1-2-6-20(15)26-11-10-25/h1-2,4,6-8,12,17,23,25H,3,5,9-11,13-14H2/t17-/m0/s1
InChIKeyLUELLEGLYPPFCN-KRWDZBQOSA-N
XLogP3.41
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(3S)-3-(4-fluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 26335964
2-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-6-ethoxyphenol
CID 45241710
[5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]furan-2-yl]methanol
CID 45253063
(3R)-N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
CID 25370484
2-[2-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]phenoxy]ethanol
CID 45209442
2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
CID 154900743
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
(3S)-N-(3,4-difluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25381174
2-[[(3R)-3-(4-fluoroanilino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 25448122
5-chloro-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 122557818
N-(3,4-difluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108051

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol (CID 42213563) is 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol is OCCOc1ccccc1CN1CCC[C@H](Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is LUELLEGLYPPFCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c21-18-8-7-16(12-19(18)22)23-17-5-3-9-24(14-17)13-15-4-1-2-6-20(15)26-11-10-25/h1-2,4,6-8,12,17,23,25H,3,5,9-11,13-14H2/t17-/m0/s1.
What are the key properties of 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 362.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 42213563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).