1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride

C13H17Cl3F4N2 — CID 171292669

IUPAC1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2.2ClH/c14-12-9(2-1-3-10(12)13(16,17)18)11(8-15)20-6-4-19-5-7-20;;/h1-3,11,19H,4-8H2;2*1H/t11-;;/m1../s1
InChIKeyQLBNUTFUPBFLOQ-NVJADKKVSA-N
MW383.64 g/mol
LogP4.12
Rot. Bonds3

About 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171292669) has the molecular formula C13H17Cl3F4N2 and a molecular weight of 383.64 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171292669
Molecular FormulaC13H17Cl3F4N2
Molecular Weight383.64 g/mol
Exact Mass382.04
IUPAC Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2.2ClH/c14-12-9(2-1-3-10(12)13(16,17)18)11(8-15)20-6-4-19-5-7-20;;/h1-3,11,19H,4-8H2;2*1H/t11-;;/m1../s1
InChIKeyQLBNUTFUPBFLOQ-NVJADKKVSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302895
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171166366
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166305
1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171181940
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171171554
1-[(1R)-1-(2,3-dichlorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171277286
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171292685
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171280041
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171171571
1-[(S)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292676
1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180467

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride (CID 171292669) is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is QLBNUTFUPBFLOQ-NVJADKKVSA-N. The full InChI is InChI=1S/C13H15ClF4N2.2ClH/c14-12-9(2-1-3-10(12)13(16,17)18)11(8-15)20-6-4-19-5-7-20;;/h1-3,11,19H,4-8H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 383.64 g/mol, XLogP of 4.12, 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-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).