1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride

C16H23Cl2F3N2 — CID 171165364

IUPAC1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1c(Cl)cccc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22ClF3N2.ClH/c1-11(2)10-14(22-8-6-21-7-9-22)15-12(16(18,19)20)4-3-5-13(15)17;/h3-5,11,14,21H,6-10H2,1-2H3;1H/t14-;/m0./s1
InChIKeyKFWBSNJMEDOHFX-UQKRIMTDSA-N
MW371.27 g/mol
LogP4.77
Rot. Bonds4

About 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171165364) has the molecular formula C16H23Cl2F3N2 and a molecular weight of 371.27 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
PubChem CID171165364
Molecular FormulaC16H23Cl2F3N2
Molecular Weight371.27 g/mol
Exact Mass370.12
IUPAC Name1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1c(Cl)cccc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22ClF3N2.ClH/c1-11(2)10-14(22-8-6-21-7-9-22)15-12(16(18,19)20)4-3-5-13(15)17;/h3-5,11,14,21H,6-10H2,1-2H3;1H/t14-;/m0./s1
InChIKeyKFWBSNJMEDOHFX-UQKRIMTDSA-N
XLogP4.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171292605
(2R)-2-[2-chloro-6-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174513
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171170492
1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171165396
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1S)-2-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171181975
1-[(1R)-1-(2-chloro-6-methylphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172187
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride (CID 171165364) is 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride is CC(C)C[C@@H](c1c(Cl)cccc1C(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is KFWBSNJMEDOHFX-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22ClF3N2.ClH/c1-11(2)10-14(22-8-6-21-7-9-22)15-12(16(18,19)20)4-3-5-13(15)17;/h3-5,11,14,21H,6-10H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 371.27 g/mol, XLogP of 4.77, 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-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171165364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).