(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol

C15H21F3N2O3 — CID 171174639

IUPAC(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc(OC(F)(F)F)cc1[C@H](CCO)N1CCNCC1
InChIInChI=1S/C15H21F3N2O3/c1-22-14-3-2-11(23-15(16,17)18)10-12(14)13(4-9-21)20-7-5-19-6-8-20/h2-3,10,13,19,21H,4-9H2,1H3/t13-/m0/s1
InChIKeyQRTCCXAKPDXAKU-ZDUSSCGKSA-N
MW334.34 g/mol
LogP1.92
Rot. Bonds6

About (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol

(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol (PubChem CID 171174639) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
PubChem CID171174639
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc(OC(F)(F)F)cc1[C@H](CCO)N1CCNCC1
InChIInChI=1S/C15H21F3N2O3/c1-22-14-3-2-11(23-15(16,17)18)10-12(14)13(4-9-21)20-7-5-19-6-8-20/h2-3,10,13,19,21H,4-9H2,1H3/t13-/m0/s1
InChIKeyQRTCCXAKPDXAKU-ZDUSSCGKSA-N
XLogP1.92
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174884
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
1-[(1R)-1-(2,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303391
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171225
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279670
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171284357
(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 171189008

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol (CID 171174639) is (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol is COc1ccc(OC(F)(F)F)cc1[C@H](CCO)N1CCNCC1.
What is the InChIKey of (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
The InChIKey is QRTCCXAKPDXAKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-22-14-3-2-11(23-15(16,17)18)10-12(14)13(4-9-21)20-7-5-19-6-8-20/h2-3,10,13,19,21H,4-9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol has a molecular weight of 334.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171174639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).