1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride

C14H19ClF2N2 — CID 171166634

IUPAC1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1c(F)ccc(C)c1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18F2N2.ClH/c1-3-12(18-8-6-17-7-9-18)13-11(15)5-4-10(2)14(13)16;/h3-5,12,17H,1,6-9H2,2H3;1H/t12-;/m0./s1
InChIKeyNPNBUXWZHLOAQV-YDALLXLXSA-N
MW288.77 g/mol
LogP2.83
Rot. Bonds3

About 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride

1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride (PubChem CID 171166634) has the molecular formula C14H19ClF2N2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
PubChem CID171166634
Molecular FormulaC14H19ClF2N2
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Name1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1c(F)ccc(C)c1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18F2N2.ClH/c1-3-12(18-8-6-17-7-9-18)13-11(15)5-4-10(2)14(13)16;/h3-5,12,17H,1,6-9H2,2H3;1H/t12-;/m0./s1
InChIKeyNPNBUXWZHLOAQV-YDALLXLXSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.83
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-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166092
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
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-(2,6-difluoro-3-methylphenyl)pent-4-enyl]piperazine
CID 171293030
1-[(1S)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166798
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171282351
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine
CID 171172236
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171299879
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166562

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride (CID 171166634) is 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride is C=C[C@@H](c1c(F)ccc(C)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
The InChIKey is NPNBUXWZHLOAQV-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18F2N2.ClH/c1-3-12(18-8-6-17-7-9-18)13-11(15)5-4-10(2)14(13)16;/h3-5,12,17H,1,6-9H2,2H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride has a molecular weight of 288.77 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171166634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).