1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

C16H22ClF3N2 — CID 171179871

IUPAC1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cccc([C@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H21F3N2.ClH/c17-16(18,19)14-6-2-5-13(11-14)15(12-3-1-4-12)21-9-7-20-8-10-21;/h2,5-6,11-12,15,20H,1,3-4,7-10H2;1H/t15-;/m0./s1
InChIKeyWYKYXDMZZCAJSZ-RSAXXLAASA-N
MW334.81 g/mol
LogP3.87
Rot. Bonds3

About 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (PubChem CID 171179871) has the molecular formula C16H22ClF3N2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
PubChem CID171179871
Molecular FormulaC16H22ClF3N2
Molecular Weight334.81 g/mol
Exact Mass334.14
IUPAC Name1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cccc([C@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H21F3N2.ClH/c17-16(18,19)14-6-2-5-13(11-14)15(12-3-1-4-12)21-9-7-20-8-10-21;/h2,5-6,11-12,15,20H,1,3-4,7-10H2;1H/t15-;/m0./s1
InChIKeyWYKYXDMZZCAJSZ-RSAXXLAASA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
CID 171162869
1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171178431
1-[(S)-cyclobutyl-(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171280342
1-[(S)-cyclohexyl-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171163455
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171283543
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[(S)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180538
1-[(S)-cyclopentyl-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 171166981
1-[(S)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine
CID 171180022

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (CID 171179871) is 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is Cl.FC(F)(F)c1cccc([C@H](C2CCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is WYKYXDMZZCAJSZ-RSAXXLAASA-N. The full InChI is InChI=1S/C16H21F3N2.ClH/c17-16(18,19)14-6-2-5-13(11-14)15(12-3-1-4-12)21-9-7-20-8-10-21;/h2,5-6,11-12,15,20H,1,3-4,7-10H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 334.81 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171179871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).