2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C13H18Cl2F4N2O — CID 171302352

IUPAC2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cccc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16F4N2O.2ClH/c14-10-3-1-2-9(12(10)20)11(8-13(15,16)17)19-6-4-18-5-7-19;;/h1-3,11,18,20H,4-8H2;2*1H/t11-;;/m0../s1
InChIKeyLJLMOPWMTQTDDS-IDMXKUIJSA-N
MW365.20 g/mol
LogP3.27
Rot. Bonds3

About 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171302352) has the molecular formula C13H18Cl2F4N2O and a molecular weight of 365.20 g/mol. Its IUPAC name is 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171302352
Molecular FormulaC13H18Cl2F4N2O
Molecular Weight365.20 g/mol
Exact Mass364.07
IUPAC Name2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cccc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16F4N2O.2ClH/c14-10-3-1-2-9(12(10)20)11(8-13(15,16)17)19-6-4-18-5-7-19;;/h1-3,11,18,20H,4-8H2;2*1H/t11-;;/m0../s1
InChIKeyLJLMOPWMTQTDDS-IDMXKUIJSA-N
XLogP3.27
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162790
1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741
1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171167064
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175021
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171302352) is 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is Cl.Cl.Oc1c(F)cccc1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is LJLMOPWMTQTDDS-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H16F4N2O.2ClH/c14-10-3-1-2-9(12(10)20)11(8-13(15,16)17)19-6-4-18-5-7-19;;/h1-3,11,18,20H,4-8H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 365.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171302352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).