1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine

C18H16F6N2S — CID 177359911

IUPAC1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine
SMILESFC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N2S/c19-17(20,21)12-5-6-15(13(11-12)18(22,23)24)27-16-4-2-1-3-14(16)26-9-7-25-8-10-26/h1-6,11,25H,7-10H2
InChIKeyCRAHKVCJMKYUIM-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.28
Rot. Bonds3

About 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine

1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine (PubChem CID 177359911) has the molecular formula C18H16F6N2S and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine.

Molecular Properties

Compound Name1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine
PubChem CID177359911
Molecular FormulaC18H16F6N2S
Molecular Weight406.40 g/mol
Exact Mass406.09
IUPAC Name1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine
SMILESFC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N2S/c19-17(20,21)12-5-6-15(13(11-12)18(22,23)24)27-16-4-2-1-3-14(16)26-9-7-25-8-10-26/h1-6,11,25H,7-10H2
InChIKeyCRAHKVCJMKYUIM-UHFFFAOYSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
1-[2,5-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 130454922
1-[2-(trifluoromethylsulfanyl)phenyl]piperazine
CID 83325862
1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237663
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
1-[7-(trifluoromethyl)naphthalen-1-yl]piperazine;dihydrochloride
CID 69163017
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine?
The IUPAC name of 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine (CID 177359911) is 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine.
What is the SMILES notation for 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine?
The canonical SMILES for 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine is FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine?
The InChIKey is CRAHKVCJMKYUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2S/c19-17(20,21)12-5-6-15(13(11-12)18(22,23)24)27-16-4-2-1-3-14(16)26-9-7-25-8-10-26/h1-6,11,25H,7-10H2.
What are the key properties of 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine?
1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine has a molecular weight of 406.40 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,4-bis(trifluoromethyl)phenyl]sulfanylphenyl]piperazine is sourced from PubChem (CID 177359911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).