1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

C14H19ClF4N2O — CID 171165806

IUPAC1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCC[C@@H](c1ccc(OC(F)(F)F)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C14H18F4N2O.ClH/c1-2-12(20-7-5-19-6-8-20)10-3-4-13(11(15)9-10)21-14(16,17)18;/h3-4,9,12,19H,2,5-8H2,1H3;1H/t12-;/m0./s1
InChIKeyIVJRBRITQJHJGQ-YDALLXLXSA-N
MW342.76 g/mol
LogP3.50
Rot. Bonds4

About 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride

1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171165806) has the molecular formula C14H19ClF4N2O and a molecular weight of 342.76 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
PubChem CID171165806
Molecular FormulaC14H19ClF4N2O
Molecular Weight342.76 g/mol
Exact Mass342.11
IUPAC Name1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
SMILESCC[C@@H](c1ccc(OC(F)(F)F)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C14H18F4N2O.ClH/c1-2-12(20-7-5-19-6-8-20)10-3-4-13(11(15)9-10)21-14(16,17)18;/h3-4,9,12,19H,2,5-8H2,1H3;1H/t12-;/m0./s1
InChIKeyIVJRBRITQJHJGQ-YDALLXLXSA-N
XLogP3.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279500
1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171077
1-[(1S)-3-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165765
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171168816
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279194
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
1-[(1S)-1-(4-bromo-3-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171275228
2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162748
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride (CID 171165806) is 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is CC[C@@H](c1ccc(OC(F)(F)F)c(F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is IVJRBRITQJHJGQ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18F4N2O.ClH/c1-2-12(20-7-5-19-6-8-20)10-3-4-13(11(15)9-10)21-14(16,17)18;/h3-4,9,12,19H,2,5-8H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride?
1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 342.76 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171165806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).