2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone

C14H17ClFNO3 — CID 155494157

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H](O)[C@H](CO)C1
InChIInChI=1S/C14H17ClFNO3/c15-11-2-1-3-12(16)10(11)6-14(20)17-5-4-13(19)9(7-17)8-18/h1-3,9,13,18-19H,4-8H2/t9-,13-/m0/s1
InChIKeyKVVALYOTLXVOGI-ZANVPECISA-N
MW301.74 g/mol
LogP1.22
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 155494157) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.74 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID155494157
Molecular FormulaC14H17ClFNO3
Molecular Weight301.74 g/mol
Exact Mass301.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@H](O)[C@H](CO)C1
InChIInChI=1S/C14H17ClFNO3/c15-11-2-1-3-12(16)10(11)6-14(20)17-5-4-13(19)9(7-17)8-18/h1-3,9,13,18-19H,4-8H2/t9-,13-/m0/s1
InChIKeyKVVALYOTLXVOGI-ZANVPECISA-N
XLogP1.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 114960452
2-(2,6-difluorophenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114510031
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 106838886
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124981202
2-(2-chloro-6-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 78785496

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 155494157) is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CC[C@H](O)[C@H](CO)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is KVVALYOTLXVOGI-ZANVPECISA-N. The full InChI is InChI=1S/C14H17ClFNO3/c15-11-2-1-3-12(16)10(11)6-14(20)17-5-4-13(19)9(7-17)8-18/h1-3,9,13,18-19H,4-8H2/t9-,13-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 301.74 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 155494157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).