(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol

C13H17ClFNO2 — CID 134714356

IUPAC(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(Cc2ccc(Cl)cc2F)C[C@H]1O
InChIInChI=1S/C13H17ClFNO2/c14-11-2-1-9(12(15)5-11)6-16-4-3-10(8-17)13(18)7-16/h1-2,5,10,13,17-18H,3-4,6-8H2/t10-,13-/m1/s1
InChIKeyABQOKSMKNRBEFM-ZWNOBZJWSA-N
MW273.73 g/mol
LogP1.65
Rot. Bonds3

About (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol

(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 134714356) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID134714356
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(Cc2ccc(Cl)cc2F)C[C@H]1O
InChIInChI=1S/C13H17ClFNO2/c14-11-2-1-9(12(15)5-11)6-16-4-3-10(8-17)13(18)7-16/h1-2,5,10,13,17-18H,3-4,6-8H2/t10-,13-/m1/s1
InChIKeyABQOKSMKNRBEFM-ZWNOBZJWSA-N
XLogP1.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol 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-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 91915707
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985
2-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 114858092
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 56883721
[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 70748852
4-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropylmorpholine
CID 131930506
N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 100638288

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 134714356) is (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol is OC[C@H]1CCN(Cc2ccc(Cl)cc2F)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is ABQOKSMKNRBEFM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c14-11-2-1-9(12(15)5-11)6-16-4-3-10(8-17)13(18)7-16/h1-2,5,10,13,17-18H,3-4,6-8H2/t10-,13-/m1/s1.
What are the key properties of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 273.73 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 134714356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).