1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride

C13H19Cl2F3N2 — CID 171289543

IUPAC1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride
SMILESCc1ccc(F)c([C@@H](C(F)F)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C13H17F3N2.2ClH/c1-9-2-3-11(14)10(8-9)12(13(15)16)18-6-4-17-5-7-18;;/h2-3,8,12-13,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyKCRYNOTUSOFJIN-LTCKWSDVSA-N
MW331.21 g/mol
LogP3.19
Rot. Bonds3

About 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171289543) has the molecular formula C13H19Cl2F3N2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride
PubChem CID171289543
Molecular FormulaC13H19Cl2F3N2
Molecular Weight331.21 g/mol
Exact Mass330.09
IUPAC Name1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride
SMILESCc1ccc(F)c([C@@H](C(F)F)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C13H17F3N2.2ClH/c1-9-2-3-11(14)10(8-9)12(13(15)16)18-6-4-17-5-7-18;;/h2-3,8,12-13,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyKCRYNOTUSOFJIN-LTCKWSDVSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2,4-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 171282246
1-[(1R)-2,2-difluoro-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171280176
1-[(1R)-1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171274394
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;hydrochloride
CID 171182420
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
CID 171281738
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine
CID 171182419
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171276068
1-[(R)-cyclohexyl-(2-fluoro-5-methylphenyl)methyl]piperazine;hydrochloride
CID 171169463
1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
1-[(1R)-2,2-difluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282753
1-[(1S)-1-(2-fluoro-5-methylphenyl)pentyl]piperazine;hydrochloride
CID 171164078
1-[(1R)-1-(2-fluoro-5-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307745

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride (CID 171289543) is 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride is Cc1ccc(F)c([C@@H](C(F)F)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is KCRYNOTUSOFJIN-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H17F3N2.2ClH/c1-9-2-3-11(14)10(8-9)12(13(15)16)18-6-4-17-5-7-18;;/h2-3,8,12-13,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 331.21 g/mol, XLogP of 3.19, 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-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).