1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine

C16H22ClF3N2O — CID 171165767

IUPAC1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C16H22ClF3N2O/c1-11(2)9-14(22-7-5-21-6-8-22)12-3-4-15(13(17)10-12)23-16(18,19)20/h3-4,10-11,14,21H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyBPVOBIRFSBYOKD-AWEZNQCLSA-N
MW350.81 g/mol
LogP4.23
Rot. Bonds5

About 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine

1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine (PubChem CID 171165767) has the molecular formula C16H22ClF3N2O and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
PubChem CID171165767
Molecular FormulaC16H22ClF3N2O
Molecular Weight350.81 g/mol
Exact Mass350.14
IUPAC Name1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C16H22ClF3N2O/c1-11(2)9-14(22-7-5-21-6-8-22)12-3-4-15(13(17)10-12)23-16(18,19)20/h3-4,10-11,14,21H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyBPVOBIRFSBYOKD-AWEZNQCLSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171171119
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311036
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181992
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636
(3R)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173771
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292097
1-[(1R)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]piperazine
CID 171170906
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
CID 171281094
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279473
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine (CID 171165767) is 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine is CC(C)C[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine?
The InChIKey is BPVOBIRFSBYOKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClF3N2O/c1-11(2)9-14(22-7-5-21-6-8-22)12-3-4-15(13(17)10-12)23-16(18,19)20/h3-4,10-11,14,21H,5-9H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine?
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine has a molecular weight of 350.81 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine is sourced from PubChem (CID 171165767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).