1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

C15H21Cl2F3N2 — CID 171166305

IUPAC1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H20ClF3N2.ClH/c1-2-4-13(21-9-7-20-8-10-21)11-5-3-6-12(14(11)16)15(17,18)19;/h3,5-6,13,20H,2,4,7-10H2,1H3;1H/t13-;/m0./s1
InChIKeyJDHAUMROLAKLPA-ZOWNYOTGSA-N
MW357.25 g/mol
LogP4.53
Rot. Bonds4

About 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (PubChem CID 171166305) has the molecular formula C15H21Cl2F3N2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
PubChem CID171166305
Molecular FormulaC15H21Cl2F3N2
Molecular Weight357.25 g/mol
Exact Mass356.10
IUPAC Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H20ClF3N2.ClH/c1-2-4-13(21-9-7-20-8-10-21)11-5-3-6-12(14(11)16)15(17,18)19;/h3,5-6,13,20H,2,4,7-10H2,1H3;1H/t13-;/m0./s1
InChIKeyJDHAUMROLAKLPA-ZOWNYOTGSA-N
XLogP4.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171171554
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]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
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-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171280041
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199
1-[(1R)-3-fluoro-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170871
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171171513

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (CID 171166305) is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is CCC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The InChIKey is JDHAUMROLAKLPA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H20ClF3N2.ClH/c1-2-4-13(21-9-7-20-8-10-21)11-5-3-6-12(14(11)16)15(17,18)19;/h3,5-6,13,20H,2,4,7-10H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride has a molecular weight of 357.25 g/mol, XLogP of 4.53, 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]butyl]piperazine;hydrochloride is sourced from PubChem (CID 171166305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).