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

C14H19Cl2FN2 — CID 171166092

IUPAC1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1c(Cl)ccc(C)c1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18ClFN2.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
InChIKeyYIVIYJMRZDWKBI-YDALLXLXSA-N
MW305.22 g/mol
LogP3.34
Rot. Bonds3

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

1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride (PubChem CID 171166092) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
PubChem CID171166092
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
SMILESC=C[C@@H](c1c(Cl)ccc(C)c1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18ClFN2.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
InChIKeyYIVIYJMRZDWKBI-YDALLXLXSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.34
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-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171296365
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305449
1-[(1R)-1-(2-chloro-5-fluorophenyl)prop-2-enyl]piperazine
CID 171169915
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171282351
1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine
CID 171177034
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine
CID 171166426

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride (CID 171166092) is 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride is C=C[C@@H](c1c(Cl)ccc(C)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
The InChIKey is YIVIYJMRZDWKBI-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18ClFN2.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-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride?
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride has a molecular weight of 305.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171166092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).