2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone

C17H23ClFNO3 — CID 70714801

IUPAC2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
SMILESCOC[C@]1(O)CCN(C(=O)Cc2ccc(F)cc2Cl)CC1(C)C
InChIInChI=1S/C17H23ClFNO3/c1-16(2)10-20(7-6-17(16,22)11-23-3)15(21)8-12-4-5-13(19)9-14(12)18/h4-5,9,22H,6-8,10-11H2,1-3H3/t17-/m1/s1
InChIKeyBRISSQITHNIVAW-QGZVFWFLSA-N
MW343.83 g/mol
LogP2.66
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone

2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone (PubChem CID 70714801) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
PubChem CID70714801
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
SMILESCOC[C@]1(O)CCN(C(=O)Cc2ccc(F)cc2Cl)CC1(C)C
InChIInChI=1S/C17H23ClFNO3/c1-16(2)10-20(7-6-17(16,22)11-23-3)15(21)8-12-4-5-13(19)9-14(12)18/h4-5,9,22H,6-8,10-11H2,1-3H3/t17-/m1/s1
InChIKeyBRISSQITHNIVAW-QGZVFWFLSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72903184
(4S)-N-[(2,4-dichlorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
CID 72854525
[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
CID 70712511
2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
CID 133115979
1-[(4-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
CID 156606525
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 135117870
1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 78085236
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 136555273
2-(2-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750372
1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 156603645
2-(2-chlorophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727404
2-(2,5-difluorophenyl)-1-(3,3-dimethylpiperazin-1-yl)ethanone
CID 115273206

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone (CID 70714801) is 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone is COC[C@]1(O)CCN(C(=O)Cc2ccc(F)cc2Cl)CC1(C)C.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone?
The InChIKey is BRISSQITHNIVAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-16(2)10-20(7-6-17(16,22)11-23-3)15(21)8-12-4-5-13(19)9-14(12)18/h4-5,9,22H,6-8,10-11H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone has a molecular weight of 343.83 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 70714801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).