(2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine

C16H21F3N2S — CID 89259211

IUPAC(2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine
SMILESC=C(Sc1cc(C(F)(F)F)ccc1C)N1[C@H](C)CNC[C@@H]1C
InChIInChI=1S/C16H21F3N2S/c1-10-5-6-14(16(17,18)19)7-15(10)22-13(4)21-11(2)8-20-9-12(21)3/h5-7,11-12,20H,4,8-9H2,1-3H3/t11-,12+
InChIKeyTWZUFKBWCJFTPN-TXEJJXNPSA-N
MW330.42 g/mol
LogP4.26
Rot. Bonds3

About (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine

(2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine (PubChem CID 89259211) has the molecular formula C16H21F3N2S and a molecular weight of 330.42 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine
PubChem CID89259211
Molecular FormulaC16H21F3N2S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name(2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine
SMILESC=C(Sc1cc(C(F)(F)F)ccc1C)N1[C@H](C)CNC[C@@H]1C
InChIInChI=1S/C16H21F3N2S/c1-10-5-6-14(16(17,18)19)7-15(10)22-13(4)21-11(2)8-20-9-12(21)3/h5-7,11-12,20H,4,8-9H2,1-3H3/t11-,12+
InChIKeyTWZUFKBWCJFTPN-TXEJJXNPSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine?
The IUPAC name of (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine (CID 89259211) is (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine is C=C(Sc1cc(C(F)(F)F)ccc1C)N1[C@H](C)CNC[C@@H]1C.
What is the InChIKey of (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine?
The InChIKey is TWZUFKBWCJFTPN-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H21F3N2S/c1-10-5-6-14(16(17,18)19)7-15(10)22-13(4)21-11(2)8-20-9-12(21)3/h5-7,11-12,20H,4,8-9H2,1-3H3/t11-,12+.
What are the key properties of (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine?
(2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine has a molecular weight of 330.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfanylethenyl]piperazine is sourced from PubChem (CID 89259211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).