2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol

C16H23F2NO2 — CID 95550680

IUPAC2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C16H23F2NO2/c17-14-6-5-13(16(18)8-14)4-3-12-2-1-7-19(9-12)15(10-20)11-21/h5-6,8,12,15,20-21H,1-4,7,9-11H2/t12-/m1/s1
InChIKeyVNGHDMPCVLQFOU-GFCCVEGCSA-N
MW299.36 g/mol
LogP1.96
Rot. Bonds6

About 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol

2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol (PubChem CID 95550680) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol
PubChem CID95550680
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C16H23F2NO2/c17-14-6-5-13(16(18)8-14)4-3-12-2-1-7-19(9-12)15(10-20)11-21/h5-6,8,12,15,20-21H,1-4,7,9-11H2/t12-/m1/s1
InChIKeyVNGHDMPCVLQFOU-GFCCVEGCSA-N
XLogP1.96
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 56906622
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-1,3-thiazole
CID 95866929
1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 25285737
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728118
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol (CID 95550680) is 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol is OCC(CO)N1CCC[C@H](CCc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol?
The InChIKey is VNGHDMPCVLQFOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23F2NO2/c17-14-6-5-13(16(18)8-14)4-3-12-2-1-7-19(9-12)15(10-20)11-21/h5-6,8,12,15,20-21H,1-4,7,9-11H2/t12-/m1/s1.
What are the key properties of 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol?
2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol has a molecular weight of 299.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 95550680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).