1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine

C13H16F4N2S — CID 171182558

IUPAC1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine
SMILESFC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C13H16F4N2S/c14-9-12(19-7-5-18-6-8-19)10-1-3-11(4-2-10)20-13(15,16)17/h1-4,12,18H,5-9H2/t12-/m0/s1
InChIKeyHTZMBULZWNVWIB-LBPRGKRZSA-N
MW308.34 g/mol
LogP3.21
Rot. Bonds4

About 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine

1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine (PubChem CID 171182558) has the molecular formula C13H16F4N2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine
PubChem CID171182558
Molecular FormulaC13H16F4N2S
Molecular Weight308.34 g/mol
Exact Mass308.10
IUPAC Name1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine
SMILESFC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C13H16F4N2S/c14-9-12(19-7-5-18-6-8-19)10-1-3-11(4-2-10)20-13(15,16)17/h1-4,12,18H,5-9H2/t12-/m0/s1
InChIKeyHTZMBULZWNVWIB-LBPRGKRZSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586
1-[(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butyl]piperazine
CID 171170580
(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride
CID 171174552
1-[(1S)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine
CID 171310237
1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165322
1-[(1R)-2-fluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171182554
1-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]piperazine
CID 131476591
1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
CID 171278996
1-[(1R)-1-(4-tert-butylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182372
1-[(S)-cyclopentyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171165271
1-[(1R)-2-fluoro-1-phenylethyl]piperazine;dihydrochloride
CID 171282898
1-[(S)-thiophen-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171176572

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine (CID 171182558) is 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine is FC[C@@H](c1ccc(SC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine?
The InChIKey is HTZMBULZWNVWIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16F4N2S/c14-9-12(19-7-5-18-6-8-19)10-1-3-11(4-2-10)20-13(15,16)17/h1-4,12,18H,5-9H2/t12-/m0/s1.
What are the key properties of 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine?
1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine has a molecular weight of 308.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 171182558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).