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

C14H21Cl2FN2 — CID 171166493

IUPAC1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
SMILESCC[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C14H20ClFN2.ClH/c1-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(2)14(13)15;/h4-5,12,17H,3,6-9H2,1-2H3;1H/t12-;/m0./s1
InChIKeySXOTWPJUIHBKDX-YDALLXLXSA-N
MW307.24 g/mol
LogP3.57
Rot. Bonds3

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

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride (PubChem CID 171166493) has the molecular formula C14H21Cl2FN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
PubChem CID171166493
Molecular FormulaC14H21Cl2FN2
Molecular Weight307.24 g/mol
Exact Mass306.11
IUPAC Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
SMILESCC[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C14H20ClFN2.ClH/c1-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(2)14(13)15;/h4-5,12,17H,3,6-9H2,1-2H3;1H/t12-;/m0./s1
InChIKeySXOTWPJUIHBKDX-YDALLXLXSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171280216
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171280221
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171166423
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride (CID 171166493) is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride is CC[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride?
The InChIKey is SXOTWPJUIHBKDX-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20ClFN2.ClH/c1-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(2)14(13)15;/h4-5,12,17H,3,6-9H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride has a molecular weight of 307.24 g/mol, XLogP of 3.57, 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-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 171166493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).