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

C14H20Cl2F4N2O — CID 171299477

IUPAC6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
SMILESCC[C@@H](c1c(C(F)(F)F)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18F4N2O.2ClH/c1-2-11(20-7-5-19-6-8-20)12-9(14(16,17)18)3-4-10(15)13(12)21;;/h3-4,11,19,21H,2,5-8H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyFJNOQRNBJQRUNZ-IDMXKUIJSA-N
MW379.23 g/mol
LogP3.75
Rot. Bonds3

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

6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 171299477) has the molecular formula C14H20Cl2F4N2O and a molecular weight of 379.23 g/mol. Its IUPAC name is 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
PubChem CID171299477
Molecular FormulaC14H20Cl2F4N2O
Molecular Weight379.23 g/mol
Exact Mass378.09
IUPAC Name6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
SMILESCC[C@@H](c1c(C(F)(F)F)ccc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18F4N2O.2ClH/c1-2-11(20-7-5-19-6-8-20)12-9(14(16,17)18)3-4-10(15)13(12)21;;/h3-4,11,19,21H,2,5-8H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyFJNOQRNBJQRUNZ-IDMXKUIJSA-N
XLogP3.75
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 53.75
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

3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171301961
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299483
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171301037
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279886
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
3-bromo-6-fluoro-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299965

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride (CID 171299477) is 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride is CC[C@@H](c1c(C(F)(F)F)ccc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is FJNOQRNBJQRUNZ-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H18F4N2O.2ClH/c1-2-11(20-7-5-19-6-8-20)12-9(14(16,17)18)3-4-10(15)13(12)21;;/h3-4,11,19,21H,2,5-8H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride?
6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 379.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 171299477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).