1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride

C13H16ClF3N2 — CID 171169964

IUPAC1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@H](c1c(F)ccc(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C13H15F3N2.ClH/c1-2-11(18-7-5-17-6-8-18)12-9(14)3-4-10(15)13(12)16;/h2-4,11,17H,1,5-8H2;1H/t11-;/m1./s1
InChIKeyNKBGBFRZVBXUMT-RFVHGSKJSA-N
MW292.73 g/mol
LogP2.66
Rot. Bonds3

About 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride

1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride (PubChem CID 171169964) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
PubChem CID171169964
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@H](c1c(F)ccc(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C13H15F3N2.ClH/c1-2-11(18-7-5-17-6-8-18)12-9(14)3-4-10(15)13(12)16;/h2-4,11,17H,1,5-8H2;1H/t11-;/m1./s1
InChIKeyNKBGBFRZVBXUMT-RFVHGSKJSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171296365
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171297559
1-[(1S)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166798
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166092
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171165437
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171165086
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine
CID 171172236
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride (CID 171169964) is 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride is C=C[C@H](c1c(F)ccc(F)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride?
The InChIKey is NKBGBFRZVBXUMT-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H15F3N2.ClH/c1-2-11(18-7-5-17-6-8-18)12-9(14)3-4-10(15)13(12)16;/h2-4,11,17H,1,5-8H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride?
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride has a molecular weight of 292.73 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171169964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).