1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine

C13H15ClF4N2 — CID 171163175

IUPAC1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESFc1cccc(Cl)c1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2/c14-9-2-1-3-10(15)12(9)11(8-13(16,17)18)20-6-4-19-5-7-20/h1-3,11,19H,4-8H2/t11-/m0/s1
InChIKeyITWBBBOAURUYOP-NSHDSACASA-N
MW310.72 g/mol
LogP3.38
Rot. Bonds3

About 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine

1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine (PubChem CID 171163175) has the molecular formula C13H15ClF4N2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
PubChem CID171163175
Molecular FormulaC13H15ClF4N2
Molecular Weight310.72 g/mol
Exact Mass310.09
IUPAC Name1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESFc1cccc(Cl)c1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2/c14-9-2-1-3-10(15)12(9)11(8-13(16,17)18)20-6-4-19-5-7-20/h1-3,11,19H,4-8H2/t11-/m0/s1
InChIKeyITWBBBOAURUYOP-NSHDSACASA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-chloro-6-methylphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172187
4-[2-(2-chloro-6-fluorophenyl)-2-piperazin-1-ylethyl]morpholine
CID 83978451
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171274071
1-[(1R)-1-(2,3-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303614
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302352
1-[(1S)-3,3,3-trifluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171167064
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162790
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171166857
1-[(1S)-1-(2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171181869

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine (CID 171163175) is 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine is Fc1cccc(Cl)c1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The InChIKey is ITWBBBOAURUYOP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClF4N2/c14-9-2-1-3-10(15)12(9)11(8-13(16,17)18)20-6-4-19-5-7-20/h1-3,11,19H,4-8H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine has a molecular weight of 310.72 g/mol, XLogP of 3.38, 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-fluorophenyl)-3,3,3-trifluoropropyl]piperazine is sourced from PubChem (CID 171163175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).