1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride

C14H22ClFN2 — CID 171181800

IUPAC1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCc1cccc([C@@H](CF)N2CCNCC2)c1C.Cl
InChIInChI=1S/C14H21FN2.ClH/c1-11-4-3-5-13(12(11)2)14(10-15)17-8-6-16-7-9-17;/h3-5,14,16H,6-10H2,1-2H3;1H/t14-;/m1./s1
InChIKeyISBBJJRNTURRTC-PFEQFJNWSA-N
MW272.79 g/mol
LogP2.64
Rot. Bonds3

About 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride

1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride (PubChem CID 171181800) has the molecular formula C14H22ClFN2 and a molecular weight of 272.79 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
PubChem CID171181800
Molecular FormulaC14H22ClFN2
Molecular Weight272.79 g/mol
Exact Mass272.15
IUPAC Name1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCc1cccc([C@@H](CF)N2CCNCC2)c1C.Cl
InChIInChI=1S/C14H21FN2.ClH/c1-11-4-3-5-13(12(11)2)14(10-15)17-8-6-16-7-9-17;/h3-5,14,16H,6-10H2,1-2H3;1H/t14-;/m1./s1
InChIKeyISBBJJRNTURRTC-PFEQFJNWSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2,3-dimethylphenyl)propyl]piperazine
CID 96660511
1-[(1R)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169153
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1R)-1-(2,3-dimethylphenyl)pentyl]piperazine
CID 171307626
1-[(1R)-2-fluoro-1-(2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182348
1-[(1S)-2-fluoro-1-(2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285841
1-[(1R)-1-(2,3-dichlorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171277286
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-fluoroethyl]piperazine
CID 171182650
1-[(1R)-1-(2-bromophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182257
1-[(1R)-1-(2,3-dimethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288426

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride (CID 171181800) is 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride is Cc1cccc([C@@H](CF)N2CCNCC2)c1C.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
The InChIKey is ISBBJJRNTURRTC-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H21FN2.ClH/c1-11-4-3-5-13(12(11)2)14(10-15)17-8-6-16-7-9-17;/h3-5,14,16H,6-10H2,1-2H3;1H/t14-;/m1./s1.
What are the key properties of 1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride has a molecular weight of 272.79 g/mol, XLogP of 2.64, 3 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-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171181800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).