1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C16H21F3N2O — CID 171180074

IUPAC1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@H](C2CCC2)N2CCNCC2)cc1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)22-14-6-4-13(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/t15-/m0/s1
InChIKeyLLGXOOFTARWWRP-HNNXBMFYSA-N
MW314.35 g/mol
LogP3.33
Rot. Bonds4

About 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171180074) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171180074
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@H](C2CCC2)N2CCNCC2)cc1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)22-14-6-4-13(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/t15-/m0/s1
InChIKeyLLGXOOFTARWWRP-HNNXBMFYSA-N
XLogP3.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-cyclopentyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171170921
1-[(S)-cyclohexyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279205
1-[(R)-cyclopentyl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171292277
1-[(R)-cyclobutyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176375
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171178149
1-[cyclobutyl-(4-methoxyphenyl)methyl]piperazine
CID 82301889
1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171178431
1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
CID 171279707
1-[(R)-cyclohexyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290876
1-[(R)-cyclopentyl-(4-methoxyphenyl)methyl]piperazine
CID 95477353
1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171284101
1-[(R)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296721

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171180074) is 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccc([C@H](C2CCC2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is LLGXOOFTARWWRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c17-16(18,19)22-14-6-4-13(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/t15-/m0/s1.
What are the key properties of 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 314.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171180074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).