1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine

C15H19ClF4N2 — CID 171166434

IUPAC1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1ccc(F)c([C@H](CCC(F)(F)F)N2CCNCC2)c1Cl
InChIInChI=1S/C15H19ClF4N2/c1-10-2-3-11(17)13(14(10)16)12(4-5-15(18,19)20)22-8-6-21-7-9-22/h2-3,12,21H,4-9H2,1H3/t12-/m0/s1
InChIKeyGVENBUBVPLLXME-LBPRGKRZSA-N
MW338.78 g/mol
LogP4.08
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171166434) has the molecular formula C15H19ClF4N2 and a molecular weight of 338.78 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171166434
Molecular FormulaC15H19ClF4N2
Molecular Weight338.78 g/mol
Exact Mass338.12
IUPAC Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1ccc(F)c([C@H](CCC(F)(F)F)N2CCNCC2)c1Cl
InChIInChI=1S/C15H19ClF4N2/c1-10-2-3-11(17)13(14(10)16)12(4-5-15(18,19)20)22-8-6-21-7-9-22/h2-3,12,21H,4-9H2,1H3/t12-/m0/s1
InChIKeyGVENBUBVPLLXME-LBPRGKRZSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
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)-3-methylbut-3-enyl]piperazine
CID 171280221
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171280216
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166459
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171166434) is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine is Cc1ccc(F)c([C@H](CCC(F)(F)F)N2CCNCC2)c1Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is GVENBUBVPLLXME-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19ClF4N2/c1-10-2-3-11(17)13(14(10)16)12(4-5-15(18,19)20)22-8-6-21-7-9-22/h2-3,12,21H,4-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 338.78 g/mol, XLogP of 4.08, 4 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)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171166434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).