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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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).