1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride

C11H17Cl2F2N3 — CID 171287666

IUPAC1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@H](c1cccnc1)N1CCNCC1
InChIInChI=1S/C11H15F2N3.2ClH/c12-11(13)10(9-2-1-3-15-8-9)16-6-4-14-5-7-16;;/h1-3,8,10-11,14H,4-7H2;2*1H/t10-;;/m0../s1
InChIKeyURZZAQFRHPUVJZ-XRIOVQLTSA-N
MW300.18 g/mol
LogP2.14
Rot. Bonds3

About 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride

1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride (PubChem CID 171287666) has the molecular formula C11H17Cl2F2N3 and a molecular weight of 300.18 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride
PubChem CID171287666
Molecular FormulaC11H17Cl2F2N3
Molecular Weight300.18 g/mol
Exact Mass299.08
IUPAC Name1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@H](c1cccnc1)N1CCNCC1
InChIInChI=1S/C11H15F2N3.2ClH/c12-11(13)10(9-2-1-3-15-8-9)16-6-4-14-5-7-16;;/h1-3,8,10-11,14H,4-7H2;2*1H/t10-;;/m0../s1
InChIKeyURZZAQFRHPUVJZ-XRIOVQLTSA-N
XLogP2.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-1-pyridin-3-ylpropan-2-ol
CID 82286657
1-[(R)-cyclopentyl(pyridin-3-yl)methyl]piperazine;dihydrochloride
CID 171287672
1-[(1S)-2,2-dimethyl-1-pyridin-3-ylpropyl]piperazine;dihydrochloride
CID 171275055
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
3-[(1S,2R)-2-pyridin-3-yl-1,2-dipyrrolidin-1-ylethyl]pyridine
CID 11163071
3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285431
(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
CID 93409129
1-[(1S)-1-pyridin-3-ylpropyl]piperazine
CID 92764058
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
1-[(1S)-2-cyclopropyl-1-pyridin-3-ylethyl]piperazine;dihydrochloride
CID 171275053
1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
1-[(1R)-2,2-difluoro-1-(4-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171276033

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride (CID 171287666) is 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)[C@H](c1cccnc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride?
The InChIKey is URZZAQFRHPUVJZ-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H15F2N3.2ClH/c12-11(13)10(9-2-1-3-15-8-9)16-6-4-14-5-7-16;;/h1-3,8,10-11,14H,4-7H2;2*1H/t10-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride has a molecular weight of 300.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-pyridin-3-ylethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171287666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).