3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol

C24H32ClFN2O3 — CID 158994486

IUPAC3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol
SMILESOC(c1ccccc1F)C1CCCCN1.Oc1ccc(C(O)C2CCCCN2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2.C12H16FNO/c13-10-7-8(15)4-5-9(10)12(16)11-3-1-2-6-14-11;13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h4-5,7,11-12,14-16H,1-3,6H2;1-2,5-6,11-12,14-15H,3-4,7-8H2
InChIKeyJQOMBWISFHJONS-UHFFFAOYSA-N
MW450.98 g/mol
LogP4.22
Rot. Bonds4

About 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol

3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol (PubChem CID 158994486) has the molecular formula C24H32ClFN2O3 and a molecular weight of 450.98 g/mol. Its IUPAC name is 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol.

Molecular Properties

Compound Name3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol
PubChem CID158994486
Molecular FormulaC24H32ClFN2O3
Molecular Weight450.98 g/mol
Exact Mass450.21
IUPAC Name3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol
SMILESOC(c1ccccc1F)C1CCCCN1.Oc1ccc(C(O)C2CCCCN2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2.C12H16FNO/c13-10-7-8(15)4-5-9(10)12(16)11-3-1-2-6-14-11;13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h4-5,7,11-12,14-16H,1-3,6H2;1-2,5-6,11-12,14-15H,3-4,7-8H2
InChIKeyJQOMBWISFHJONS-UHFFFAOYSA-N
XLogP4.22
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.98
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4,5-difluorophenyl)-piperidin-2-ylmethanol
CID 107476748
2-[azepan-2-yl(hydroxy)methyl]phenol
CID 84686926
(2-chlorophenyl)-pyrrolidin-2-ylmethanol;propane
CID 142544047
(R)-(2,3-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 148871488
azepan-2-yl-(3-chloro-4-fluorophenyl)methanol
CID 81155319
2-(2-fluorophenyl)-2-piperidin-2-ylethanamine
CID 83987267
2-(2-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 134282165
azepan-2-yl-(2-bromo-5-chlorophenyl)methanol
CID 66157676
(4-bromo-2,5-difluorophenyl)-piperidin-2-ylmethanol
CID 64866828
pyrrolidin-2-yl-(2,4,5-trifluorophenyl)methanol
CID 103303135
[(2S)-6,6-dimethylpiperidin-2-yl]-(2-fluorophenyl)methanol
CID 155126963
(2-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 164654197

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol?
The IUPAC name of 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol (CID 158994486) is 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol.
What is the SMILES notation for 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol?
The canonical SMILES for 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol is OC(c1ccccc1F)C1CCCCN1.Oc1ccc(C(O)C2CCCCN2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol?
The InChIKey is JQOMBWISFHJONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2.C12H16FNO/c13-10-7-8(15)4-5-9(10)12(16)11-3-1-2-6-14-11;13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h4-5,7,11-12,14-16H,1-3,6H2;1-2,5-6,11-12,14-15H,3-4,7-8H2.
What are the key properties of 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol?
3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol has a molecular weight of 450.98 g/mol, XLogP of 4.22, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[hydroxy(piperidin-2-yl)methyl]phenol;(2-fluorophenyl)-piperidin-2-ylmethanol is sourced from PubChem (CID 158994486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).