1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride

C13H19ClF2N2 — CID 171166576

IUPAC1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
SMILESCc1ccc([C@H](C)N2CCNCC2)c(F)c1F.Cl
InChIInChI=1S/C13H18F2N2.ClH/c1-9-3-4-11(13(15)12(9)14)10(2)17-7-5-16-6-8-17;/h3-4,10,16H,5-8H2,1-2H3;1H/t10-;/m0./s1
InChIKeyDUEQFBAJFNDHAV-PPHPATTJSA-N
MW276.76 g/mol
LogP2.66
Rot. Bonds2

About 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride

1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride (PubChem CID 171166576) has the molecular formula C13H19ClF2N2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
PubChem CID171166576
Molecular FormulaC13H19ClF2N2
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
SMILESCc1ccc([C@H](C)N2CCNCC2)c(F)c1F.Cl
InChIInChI=1S/C13H18F2N2.ClH/c1-9-3-4-11(13(15)12(9)14)10(2)17-7-5-16-6-8-17;/h3-4,10,16H,5-8H2,1-2H3;1H/t10-;/m0./s1
InChIKeyDUEQFBAJFNDHAV-PPHPATTJSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 82478371
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166690
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-fluoroethyl]piperazine
CID 171182650
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166689
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
CID 171171984
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170943
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300875

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride (CID 171166576) is 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride is Cc1ccc([C@H](C)N2CCNCC2)c(F)c1F.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride?
The InChIKey is DUEQFBAJFNDHAV-PPHPATTJSA-N. The full InChI is InChI=1S/C13H18F2N2.ClH/c1-9-3-4-11(13(15)12(9)14)10(2)17-7-5-16-6-8-17;/h3-4,10,16H,5-8H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride?
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride has a molecular weight of 276.76 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171166576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).