1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride

C14H17ClF4N2O — CID 171167887

IUPAC1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1cc(OC(F)(F)F)ccc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H16F4N2O.ClH/c1-2-13(20-7-5-19-6-8-20)11-9-10(3-4-12(11)15)21-14(16,17)18;/h2-4,9,13,19H,1,5-8H2;1H/t13-;/m0./s1
InChIKeyAGOCIFHZFIMVKH-ZOWNYOTGSA-N
MW340.75 g/mol
LogP3.28
Rot. Bonds4

About 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride

1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride (PubChem CID 171167887) has the molecular formula C14H17ClF4N2O and a molecular weight of 340.75 g/mol. Its IUPAC name is 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
PubChem CID171167887
Molecular FormulaC14H17ClF4N2O
Molecular Weight340.75 g/mol
Exact Mass340.10
IUPAC Name1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1cc(OC(F)(F)F)ccc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H16F4N2O.ClH/c1-2-13(20-7-5-19-6-8-20)11-9-10(3-4-12(11)15)21-14(16,17)18;/h2-4,9,13,19H,1,5-8H2;1H/t13-;/m0./s1
InChIKeyAGOCIFHZFIMVKH-ZOWNYOTGSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine
CID 171173290
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171327
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine
CID 171173304
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
1-[(R)-cyclopropyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296719
1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171284066
1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171284101
1-[(R)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296721
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171293086
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171178149
(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174884
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-thiophen-3-ylmethyl]piperazine
CID 171178155

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride (CID 171167887) is 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride is C=C[C@@H](c1cc(OC(F)(F)F)ccc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride?
The InChIKey is AGOCIFHZFIMVKH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H16F4N2O.ClH/c1-2-13(20-7-5-19-6-8-20)11-9-10(3-4-12(11)15)21-14(16,17)18;/h2-4,9,13,19H,1,5-8H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride?
1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride has a molecular weight of 340.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171167887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).