1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride

C12H17Cl2FN2 — CID 171163132

IUPAC1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1c(F)cccc1Cl)N1CCNCC1.Cl
InChIInChI=1S/C12H16ClFN2.ClH/c1-9(16-7-5-15-6-8-16)12-10(13)3-2-4-11(12)14;/h2-4,9,15H,5-8H2,1H3;1H/t9-;/m0./s1
InChIKeySESGBOZKIFJYSV-FVGYRXGTSA-N
MW279.19 g/mol
LogP2.87
Rot. Bonds2

About 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride

1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride (PubChem CID 171163132) has the molecular formula C12H17Cl2FN2 and a molecular weight of 279.19 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
PubChem CID171163132
Molecular FormulaC12H17Cl2FN2
Molecular Weight279.19 g/mol
Exact Mass278.08
IUPAC Name1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1c(F)cccc1Cl)N1CCNCC1.Cl
InChIInChI=1S/C12H16ClFN2.ClH/c1-9(16-7-5-15-6-8-16)12-10(13)3-2-4-11(12)14;/h2-4,9,15H,5-8H2,1H3;1H/t9-;/m0./s1
InChIKeySESGBOZKIFJYSV-FVGYRXGTSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274073
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
(3R)-3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175887
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
CID 171294593
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171274071
1-[(1S)-1-(2,3-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171277279
1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163175
1-[(R)-(2-chloro-6-fluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171175232

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride (CID 171163132) is 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride is C[C@@H](c1c(F)cccc1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride?
The InChIKey is SESGBOZKIFJYSV-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16ClFN2.ClH/c1-9(16-7-5-15-6-8-16)12-10(13)3-2-4-11(12)14;/h2-4,9,15H,5-8H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride has a molecular weight of 279.19 g/mol, XLogP of 2.87, 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-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171163132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).