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

C15H19ClFNO3 — CID 72863341

IUPAC2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(F)c(Cl)c2)CC[C@]1(C)O
InChIInChI=1S/C15H19ClFNO3/c1-10-8-18(6-5-15(10,2)20)14(19)9-21-11-3-4-13(17)12(16)7-11/h3-4,7,10,20H,5-6,8-9H2,1-2H3/t10-,15+/m1/s1
InChIKeyJVYGJZIPNKTAPP-BMIGLBTASA-N
MW315.77 g/mol
LogP2.48
Rot. Bonds3

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

2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone (PubChem CID 72863341) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
PubChem CID72863341
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(F)c(Cl)c2)CC[C@]1(C)O
InChIInChI=1S/C15H19ClFNO3/c1-10-8-18(6-5-15(10,2)20)14(19)9-21-11-3-4-13(17)12(16)7-11/h3-4,7,10,20H,5-6,8-9H2,1-2H3/t10-,15+/m1/s1
InChIKeyJVYGJZIPNKTAPP-BMIGLBTASA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[2-(3-chloro-4-fluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119239496
(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
CID 129487961
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 91795788
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
1-[2-(3-chloro-4-fluorophenoxy)acetyl]-N-propylpiperidine-4-carboxamide
CID 134003439
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone (CID 72863341) is 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2ccc(F)c(Cl)c2)CC[C@]1(C)O.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
The InChIKey is JVYGJZIPNKTAPP-BMIGLBTASA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-10-8-18(6-5-15(10,2)20)14(19)9-21-11-3-4-13(17)12(16)7-11/h3-4,7,10,20H,5-6,8-9H2,1-2H3/t10-,15+/m1/s1.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone has a molecular weight of 315.77 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 72863341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).