(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride

C15H21ClF4N2O2 — CID 171174568

IUPAC(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccccc1OC(F)(F)C(F)F)N1CCNCC1
InChIInChI=1S/C15H20F4N2O2.ClH/c16-14(17)15(18,19)23-13-4-2-1-3-11(13)12(5-10-22)21-8-6-20-7-9-21;/h1-4,12,14,20,22H,5-10H2;1H/t12-;/m0./s1
InChIKeyPBJIIZYPNZENCQ-YDALLXLXSA-N
MW372.79 g/mol
LogP2.67
Rot. Bonds7

About (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride

(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride (PubChem CID 171174568) has the molecular formula C15H21ClF4N2O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
PubChem CID171174568
Molecular FormulaC15H21ClF4N2O2
Molecular Weight372.79 g/mol
Exact Mass372.12
IUPAC Name(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccccc1OC(F)(F)C(F)F)N1CCNCC1
InChIInChI=1S/C15H20F4N2O2.ClH/c16-14(17)15(18,19)23-13-4-2-1-3-11(13)12(5-10-22)21-8-6-20-7-9-21;/h1-4,12,14,20,22H,5-10H2;1H/t12-;/m0./s1
InChIKeyPBJIIZYPNZENCQ-YDALLXLXSA-N
XLogP2.67
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171310278
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165820
1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171303826
1-[(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171171145
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pent-4-enyl]piperazine
CID 171279614
1-[(1R)-2-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171292233
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
(3R)-3-piperazin-1-yl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171173823
(3S)-3-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174180
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166984
1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279601

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride (CID 171174568) is (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride is Cl.OCC[C@@H](c1ccccc1OC(F)(F)C(F)F)N1CCNCC1.
What is the InChIKey of (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
The InChIKey is PBJIIZYPNZENCQ-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20F4N2O2.ClH/c16-14(17)15(18,19)23-13-4-2-1-3-11(13)12(5-10-22)21-8-6-20-7-9-21;/h1-4,12,14,20,22H,5-10H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride?
(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride has a molecular weight of 372.79 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 171174568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).