1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride

C13H17ClF2N2 — CID 171163000

IUPAC1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1ccc(F)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C13H16F2N2.ClH/c1-2-13(17-7-5-16-6-8-17)11-4-3-10(14)9-12(11)15;/h2-4,9,13,16H,1,5-8H2;1H/t13-;/m0./s1
InChIKeyRTJJAOHBXBBVRV-ZOWNYOTGSA-N
MW274.74 g/mol
LogP2.52
Rot. Bonds3

About 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride

1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride (PubChem CID 171163000) has the molecular formula C13H17ClF2N2 and a molecular weight of 274.74 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
PubChem CID171163000
Molecular FormulaC13H17ClF2N2
Molecular Weight274.74 g/mol
Exact Mass274.10
IUPAC Name1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1ccc(F)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C13H16F2N2.ClH/c1-2-13(17-7-5-16-6-8-17)11-4-3-10(14)9-12(11)15;/h2-4,9,13,16H,1,5-8H2;1H/t13-;/m0./s1
InChIKeyRTJJAOHBXBBVRV-ZOWNYOTGSA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 52.52
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-difluorophenyl)prop-2-enyl]piperazine
CID 171162999
1-[(1S)-1-(4-fluoro-2-methylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171275255
1-[(1R)-1-(2-bromo-4-fluorophenyl)prop-2-enyl]piperazine
CID 171168872
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(1R)-1-(2-chloro-5-fluorophenyl)prop-2-enyl]piperazine
CID 171169915
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152
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
1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171284066
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
CID 171278137

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride (CID 171163000) is 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride is C=C[C@@H](c1ccc(F)cc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride?
The InChIKey is RTJJAOHBXBBVRV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H16F2N2.ClH/c1-2-13(17-7-5-16-6-8-17)11-4-3-10(14)9-12(11)15;/h2-4,9,13,16H,1,5-8H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride?
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride has a molecular weight of 274.74 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171163000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).