1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine

C20H31F3N2O — CID 174524426

IUPAC1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine
SMILESCCCCCC[C@@H](CN1CCN(C)CC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H31F3N2O/c1-3-4-5-6-8-18(16-25-13-11-24(2)12-14-25)17-9-7-10-19(15-17)26-20(21,22)23/h7,9-10,15,18H,3-6,8,11-14,16H2,1-2H3/t18-/m0/s1
InChIKeyCDOLGZOAJWMJQV-SFHVURJKSA-N
MW372.48 g/mol
LogP4.89
Rot. Bonds9

About 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine

1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine (PubChem CID 174524426) has the molecular formula C20H31F3N2O and a molecular weight of 372.48 g/mol. Its IUPAC name is 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine
PubChem CID174524426
Molecular FormulaC20H31F3N2O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC Name1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine
SMILESCCCCCC[C@@H](CN1CCN(C)CC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H31F3N2O/c1-3-4-5-6-8-18(16-25-13-11-24(2)12-14-25)17-9-7-10-19(15-17)26-20(21,22)23/h7,9-10,15,18H,3-6,8,11-14,16H2,1-2H3/t18-/m0/s1
InChIKeyCDOLGZOAJWMJQV-SFHVURJKSA-N
XLogP4.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
CID 115854011
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171172081
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide
CID 140763290
1-(difluoromethoxy)-3-octan-4-ylbenzene
CID 143471729

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine?
The IUPAC name of 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine (CID 174524426) is 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine?
The canonical SMILES for 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine is CCCCCC[C@@H](CN1CCN(C)CC1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine?
The InChIKey is CDOLGZOAJWMJQV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31F3N2O/c1-3-4-5-6-8-18(16-25-13-11-24(2)12-14-25)17-9-7-10-19(15-17)26-20(21,22)23/h7,9-10,15,18H,3-6,8,11-14,16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine?
1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine has a molecular weight of 372.48 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine is sourced from PubChem (CID 174524426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).