3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride

C13H19Cl3F2N2O — CID 154893179

IUPAC3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCc2c(F)ccc(Cl)c2F)CCCNC1
InChIInChI=1S/C13H17ClF2N2O.2ClH/c14-10-2-3-11(15)9(12(10)16)6-18-8-13(19)4-1-5-17-7-13;;/h2-3,17-19H,1,4-8H2;2*1H
InChIKeyCOPKVCODHNKSPD-UHFFFAOYSA-N
MW363.66 g/mol
LogP2.67
Rot. Bonds4

About 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride

3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride (PubChem CID 154893179) has the molecular formula C13H19Cl3F2N2O and a molecular weight of 363.66 g/mol. Its IUPAC name is 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride
PubChem CID154893179
Molecular FormulaC13H19Cl3F2N2O
Molecular Weight363.66 g/mol
Exact Mass362.05
IUPAC Name3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCc2c(F)ccc(Cl)c2F)CCCNC1
InChIInChI=1S/C13H17ClF2N2O.2ClH/c14-10-2-3-11(15)9(12(10)16)6-18-8-13(19)4-1-5-17-7-13;;/h2-3,17-19H,1,4-8H2;2*1H
InChIKeyCOPKVCODHNKSPD-UHFFFAOYSA-N
XLogP2.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride (CID 154893179) is 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride is Cl.Cl.OC1(CNCc2c(F)ccc(Cl)c2F)CCCNC1.
What is the InChIKey of 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride?
The InChIKey is COPKVCODHNKSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O.2ClH/c14-10-2-3-11(15)9(12(10)16)6-18-8-13(19)4-1-5-17-7-13;;/h2-3,17-19H,1,4-8H2;2*1H.
What are the key properties of 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride?
3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride has a molecular weight of 363.66 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-2,6-difluorophenyl)methylamino]methyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 154893179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).