2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone

C16H20ClF2NO2 — CID 133115979

IUPAC2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)Cc2cc(F)c(F)cc2Cl)CC[C@@]1(C)O
InChIInChI=1S/C16H20ClF2NO2/c1-15(2)9-20(5-4-16(15,3)22)14(21)7-10-6-12(18)13(19)8-11(10)17/h6,8,22H,4-5,7,9H2,1-3H3/t16-/m1/s1
InChIKeyGQYODAHUYGBLGA-MRXNPFEDSA-N
MW331.79 g/mol
LogP3.17
Rot. Bonds2

About 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone

2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone (PubChem CID 133115979) has the molecular formula C16H20ClF2NO2 and a molecular weight of 331.79 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
PubChem CID133115979
Molecular FormulaC16H20ClF2NO2
Molecular Weight331.79 g/mol
Exact Mass331.12
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)Cc2cc(F)c(F)cc2Cl)CC[C@@]1(C)O
InChIInChI=1S/C16H20ClF2NO2/c1-15(2)9-20(5-4-16(15,3)22)14(21)7-10-6-12(18)13(19)8-11(10)17/h6,8,22H,4-5,7,9H2,1-3H3/t16-/m1/s1
InChIKeyGQYODAHUYGBLGA-MRXNPFEDSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone (CID 133115979) is 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone is CC1(C)CN(C(=O)Cc2cc(F)c(F)cc2Cl)CC[C@@]1(C)O.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
The InChIKey is GQYODAHUYGBLGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20ClF2NO2/c1-15(2)9-20(5-4-16(15,3)22)14(21)7-10-6-12(18)13(19)8-11(10)17/h6,8,22H,4-5,7,9H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone has a molecular weight of 331.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 133115979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).