1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C15H19Cl3F6N2 — CID 171302895

IUPAC1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H17ClF6N2.2ClH/c16-13-10(2-1-3-11(13)15(20,21)22)12(4-5-14(17,18)19)24-8-6-23-7-9-24;;/h1-3,12,23H,4-9H2;2*1H/t12-;;/m0../s1
InChIKeyJXCPZWUKFTYWDA-LTCKWSDVSA-N
MW447.68 g/mol
LogP5.49
Rot. Bonds4

About 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302895) has the molecular formula C15H19Cl3F6N2 and a molecular weight of 447.68 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302895
Molecular FormulaC15H19Cl3F6N2
Molecular Weight447.68 g/mol
Exact Mass446.05
IUPAC Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H17ClF6N2.2ClH/c16-13-10(2-1-3-11(13)15(20,21)22)12(4-5-14(17,18)19)24-8-6-23-7-9-24;;/h1-3,12,23H,4-9H2;2*1H/t12-;;/m0../s1
InChIKeyJXCPZWUKFTYWDA-LTCKWSDVSA-N
XLogP5.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 55.49
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
CID 171166366
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166305
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171171554
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171292685
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171171571
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171280041
1-[(1R)-3-fluoro-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170871
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302895) is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)CC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is JXCPZWUKFTYWDA-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H17ClF6N2.2ClH/c16-13-10(2-1-3-11(13)15(20,21)22)12(4-5-14(17,18)19)24-8-6-23-7-9-24;;/h1-3,12,23H,4-9H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 447.68 g/mol, XLogP of 5.49, 4 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]-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).