1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine

C15H19ClF4N2 — CID 171166242

IUPAC1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
SMILESCCC[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C15H19ClF4N2/c1-2-3-12(22-8-6-21-7-9-22)13-10(15(18,19)20)4-5-11(16)14(13)17/h4-5,12,21H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyOEIGXHHIIIUDSS-LBPRGKRZSA-N
MW338.78 g/mol
LogP4.24
Rot. Bonds4

About 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine

1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine (PubChem CID 171166242) has the molecular formula C15H19ClF4N2 and a molecular weight of 338.78 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
PubChem CID171166242
Molecular FormulaC15H19ClF4N2
Molecular Weight338.78 g/mol
Exact Mass338.12
IUPAC Name1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
SMILESCCC[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C15H19ClF4N2/c1-2-3-12(22-8-6-21-7-9-22)13-10(15(18,19)20)4-5-11(16)14(13)17/h4-5,12,21H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyOEIGXHHIIIUDSS-LBPRGKRZSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308030
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173862
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171538
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171292605
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180432
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171172161

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine (CID 171166242) is 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine is CCC[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine?
The InChIKey is OEIGXHHIIIUDSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19ClF4N2/c1-2-3-12(22-8-6-21-7-9-22)13-10(15(18,19)20)4-5-11(16)14(13)17/h4-5,12,21H,2-3,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine?
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine has a molecular weight of 338.78 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine is sourced from PubChem (CID 171166242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).