1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride

C14H17ClF4N2 — CID 171170647

IUPAC1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H16F4N2.ClH/c1-2-13(20-7-5-19-6-8-20)11-4-3-10(9-12(11)15)14(16,17)18;/h2-4,9,13,19H,1,5-8H2;1H/t13-;/m1./s1
InChIKeyYZELWIPQTUJHAK-BTQNPOSSSA-N
MW324.75 g/mol
LogP3.40
Rot. Bonds3

About 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride

1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride (PubChem CID 171170647) has the molecular formula C14H17ClF4N2 and a molecular weight of 324.75 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
PubChem CID171170647
Molecular FormulaC14H17ClF4N2
Molecular Weight324.75 g/mol
Exact Mass324.10
IUPAC Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H16F4N2.ClH/c1-2-13(20-7-5-19-6-8-20)11-4-3-10(9-12(11)15)14(16,17)18;/h2-4,9,13,19H,1,5-8H2;1H/t13-;/m1./s1
InChIKeyYZELWIPQTUJHAK-BTQNPOSSSA-N
XLogP3.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171299039
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine
CID 171162999
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171291681
1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176590
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291697
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171166146
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride (CID 171170647) is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride is C=C[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride?
The InChIKey is YZELWIPQTUJHAK-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H16F4N2.ClH/c1-2-13(20-7-5-19-6-8-20)11-4-3-10(9-12(11)15)14(16,17)18;/h2-4,9,13,19H,1,5-8H2;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride?
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride has a molecular weight of 324.75 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171170647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).