1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

C16H22ClF3N2 — CID 171178431

IUPAC1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc([C@H](C2CCC2)N2CCNCC2)cc1
InChIInChI=1S/C16H21F3N2.ClH/c17-16(18,19)14-6-4-13(5-7-14)15(12-2-1-3-12)21-10-8-20-9-11-21;/h4-7,12,15,20H,1-3,8-11H2;1H/t15-;/m0./s1
InChIKeyHKMRWKKGXQSSKV-RSAXXLAASA-N
MW334.81 g/mol
LogP3.87
Rot. Bonds3

About 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (PubChem CID 171178431) has the molecular formula C16H22ClF3N2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
PubChem CID171178431
Molecular FormulaC16H22ClF3N2
Molecular Weight334.81 g/mol
Exact Mass334.14
IUPAC Name1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc([C@H](C2CCC2)N2CCNCC2)cc1
InChIInChI=1S/C16H21F3N2.ClH/c17-16(18,19)14-6-4-13(5-7-14)15(12-2-1-3-12)21-10-8-20-9-11-21;/h4-7,12,15,20H,1-3,8-11H2;1H/t15-;/m0./s1
InChIKeyHKMRWKKGXQSSKV-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-[(S)-cyclopentyl-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 171166981
1-[(S)-(4-tert-butylphenyl)-cyclobutylmethyl]piperazine
CID 95488327
1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179871
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
CID 171162869
1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171180074
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(R)-cyclobutyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176375
1-[(R)-cyclopentyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171170921
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171285182
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[(S)-cyclohexyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279205

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (CID 171178431) is 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is Cl.FC(F)(F)c1ccc([C@H](C2CCC2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is HKMRWKKGXQSSKV-RSAXXLAASA-N. The full InChI is InChI=1S/C16H21F3N2.ClH/c17-16(18,19)14-6-4-13(5-7-14)15(12-2-1-3-12)21-10-8-20-9-11-21;/h4-7,12,15,20H,1-3,8-11H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
1-[(S)-cyclobutyl-[4-(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-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171178431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).