(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol

C14H19F3N2O — CID 171174156

IUPAC(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)12-3-1-11(2-4-12)13(5-10-20)19-8-6-18-7-9-19/h1-4,13,18,20H,5-10H2/t13-/m0/s1
InChIKeyIBFXTSYDIJBOQD-ZDUSSCGKSA-N
MW288.31 g/mol
LogP2.03
Rot. Bonds4

About (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol

(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 171174156) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID171174156
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)12-3-1-11(2-4-12)13(5-10-20)19-8-6-18-7-9-19/h1-4,13,18,20H,5-10H2/t13-/m0/s1
InChIKeyIBFXTSYDIJBOQD-ZDUSSCGKSA-N
XLogP2.03
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
(3R)-3-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 171173689
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
1-[(1S)-1-[4-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171162894
(2R)-2-piperazin-1-yl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol;hydrochloride
CID 171174833
1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171168374
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
(3R)-3-piperazin-1-yl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171173823
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propyl]piperazine;hydrochloride
CID 171167100

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 171174156) is (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol is OCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is IBFXTSYDIJBOQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19F3N2O/c15-14(16,17)12-3-1-11(2-4-12)13(5-10-20)19-8-6-18-7-9-19/h1-4,13,18,20H,5-10H2/t13-/m0/s1.
What are the key properties of (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 288.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 171174156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).