1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

C13H16Cl2F4N2 — CID 171163680

IUPAC1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Cl)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2.ClH/c14-9-1-2-11(15)10(7-9)12(8-13(16,17)18)20-5-3-19-4-6-20;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyDAFBYHGMUZGGMY-YDALLXLXSA-N
MW347.18 g/mol
LogP3.80
Rot. Bonds3

About 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (PubChem CID 171163680) has the molecular formula C13H16Cl2F4N2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
PubChem CID171163680
Molecular FormulaC13H16Cl2F4N2
Molecular Weight347.18 g/mol
Exact Mass346.06
IUPAC Name1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Cl)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2.ClH/c14-9-1-2-11(15)10(7-9)12(8-13(16,17)18)20-5-3-19-4-6-20;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyDAFBYHGMUZGGMY-YDALLXLXSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
CID 171167843
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175594
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
1-[(1S)-1-(5-chloro-2-fluorophenyl)propyl]piperazine
CID 96677014
1-[(1R)-1-(5-chloro-2-fluorophenyl)propyl]piperazine
CID 96677015
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171169098
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (CID 171163680) is 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is Cl.Fc1ccc(Cl)cc1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The InChIKey is DAFBYHGMUZGGMY-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15ClF4N2.ClH/c14-9-1-2-11(15)10(7-9)12(8-13(16,17)18)20-5-3-19-4-6-20;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride has a molecular weight of 347.18 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171163680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).