1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride

C12H17Cl2F3N2 — CID 171285864

IUPAC1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@@H](C(F)F)N2CCNCC2)cc1
InChIInChI=1S/C12H15F3N2.2ClH/c13-10-3-1-9(2-4-10)11(12(14)15)17-7-5-16-6-8-17;;/h1-4,11-12,16H,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyUMEDWZVGSRWJMO-IDMXKUIJSA-N
MW317.18 g/mol
LogP2.88
Rot. Bonds3

About 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171285864) has the molecular formula C12H17Cl2F3N2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171285864
Molecular FormulaC12H17Cl2F3N2
Molecular Weight317.18 g/mol
Exact Mass316.07
IUPAC Name1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@@H](C(F)F)N2CCNCC2)cc1
InChIInChI=1S/C12H15F3N2.2ClH/c13-10-3-1-9(2-4-10)11(12(14)15)17-7-5-16-6-8-17;;/h1-4,11-12,16H,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyUMEDWZVGSRWJMO-IDMXKUIJSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
CID 171294567
1-[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]piperazine
CID 171287219
1-[(1R)-1-(4-ethylphenyl)-2,2-difluoroethyl]piperazine
CID 171281145
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171272474
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
1-[(1R)-2,2-difluoro-1-thiophen-3-ylethyl]piperazine;dihydrochloride
CID 171280730
1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171295338
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171291426
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride (CID 171285864) is 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc([C@@H](C(F)F)N2CCNCC2)cc1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is UMEDWZVGSRWJMO-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H15F3N2.2ClH/c13-10-3-1-9(2-4-10)11(12(14)15)17-7-5-16-6-8-17;;/h1-4,11-12,16H,5-8H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 317.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).