1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

C17H24ClF3N2O — CID 171181597

IUPAC1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](C1CCC1)N1CCNCC1.Cl
InChIInChI=1S/C17H23F3N2O.ClH/c1-23-15-11-13(17(18,19)20)5-6-14(15)16(12-3-2-4-12)22-9-7-21-8-10-22;/h5-6,11-12,16,21H,2-4,7-10H2,1H3;1H/t16-;/m0./s1
InChIKeyLMHBYKQUYVMNPY-NTISSMGPSA-N
MW364.84 g/mol
LogP3.88
Rot. Bonds4

About 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (PubChem CID 171181597) has the molecular formula C17H24ClF3N2O and a molecular weight of 364.84 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
PubChem CID171181597
Molecular FormulaC17H24ClF3N2O
Molecular Weight364.84 g/mol
Exact Mass364.15
IUPAC Name1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](C1CCC1)N1CCNCC1.Cl
InChIInChI=1S/C17H23F3N2O.ClH/c1-23-15-11-13(17(18,19)20)5-6-14(15)16(12-3-2-4-12)22-9-7-21-8-10-22;/h5-6,11-12,16,21H,2-4,7-10H2,1H3;1H/t16-;/m0./s1
InChIKeyLMHBYKQUYVMNPY-NTISSMGPSA-N
XLogP3.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181596
1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171167987
1-[(R)-cyclopropyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171296994
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970
1-[(S)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179588
1-[(S)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171179587
1-[(R)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171176216
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(R)-cyclopentyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171170170
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (CID 171181597) is 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is COc1cc(C(F)(F)F)ccc1[C@H](C1CCC1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is LMHBYKQUYVMNPY-NTISSMGPSA-N. The full InChI is InChI=1S/C17H23F3N2O.ClH/c1-23-15-11-13(17(18,19)20)5-6-14(15)16(12-3-2-4-12)22-9-7-21-8-10-22;/h5-6,11-12,16,21H,2-4,7-10H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 364.84 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171181597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).