1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

C14H19ClF4N2O — CID 171166620

IUPAC1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18F4N2O.ClH/c15-6-5-12(20-9-7-19-8-10-20)11-3-1-2-4-13(11)21-14(16,17)18;/h1-4,12,19H,5-10H2;1H/t12-;/m0./s1
InChIKeySHWIHABXFOVMQU-YDALLXLXSA-N
MW342.76 g/mol
LogP3.31
Rot. Bonds5

About 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171166620) has the molecular formula C14H19ClF4N2O and a molecular weight of 342.76 g/mol. Its IUPAC name is 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
PubChem CID171166620
Molecular FormulaC14H19ClF4N2O
Molecular Weight342.76 g/mol
Exact Mass342.11
IUPAC Name1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18F4N2O.ClH/c15-6-5-12(20-9-7-19-8-10-20)11-3-1-2-4-13(11)21-14(16,17)18;/h1-4,12,19H,5-10H2;1H/t12-;/m0./s1
InChIKeySHWIHABXFOVMQU-YDALLXLXSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(2-ethoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169097
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171166965
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171174568
1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171280487
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171310278
1-[(1R)-3-fluoro-1-(2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171168334
1-[(1R)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine
CID 171293108
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (CID 171166620) is 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1ccccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is SHWIHABXFOVMQU-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18F4N2O.ClH/c15-6-5-12(20-9-7-19-8-10-20)11-3-1-2-4-13(11)21-14(16,17)18;/h1-4,12,19H,5-10H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 342.76 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171166620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).