2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride

C12H14Cl2F2N2O — CID 68985750

IUPAC2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride
SMILESCl.OCC(F)(F)c1cnc(C2=CCNCC2)c(Cl)c1
InChIInChI=1S/C12H13ClF2N2O.ClH/c13-10-5-9(12(14,15)7-18)6-17-11(10)8-1-3-16-4-2-8;/h1,5-6,16,18H,2-4,7H2;1H
InChIKeyIETQLHNEFCPKPX-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.62
Rot. Bonds3

About 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride

2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride (PubChem CID 68985750) has the molecular formula C12H14Cl2F2N2O and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride.

Molecular Properties

Compound Name2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride
PubChem CID68985750
Molecular FormulaC12H14Cl2F2N2O
Molecular Weight311.16 g/mol
Exact Mass310.05
IUPAC Name2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride
SMILESCl.OCC(F)(F)c1cnc(C2=CCNCC2)c(Cl)c1
InChIInChI=1S/C12H13ClF2N2O.ClH/c13-10-5-9(12(14,15)7-18)6-17-11(10)8-1-3-16-4-2-8;/h1,5-6,16,18H,2-4,7H2;1H
InChIKeyIETQLHNEFCPKPX-UHFFFAOYSA-N
XLogP2.62
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride?
The IUPAC name of 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride (CID 68985750) is 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride.
What is the SMILES notation for 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride?
The canonical SMILES for 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride is Cl.OCC(F)(F)c1cnc(C2=CCNCC2)c(Cl)c1.
What is the InChIKey of 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride?
The InChIKey is IETQLHNEFCPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O.ClH/c13-10-5-9(12(14,15)7-18)6-17-11(10)8-1-3-16-4-2-8;/h1,5-6,16,18H,2-4,7H2;1H.
What are the key properties of 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride?
2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride has a molecular weight of 311.16 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-2,2-difluoroethanol;hydrochloride is sourced from PubChem (CID 68985750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).