1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C17H19F3N2S — CID 764437

IUPAC1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccsc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N2S/c1-13-5-10-23-16(13)12-21-6-8-22(9-7-21)15-4-2-3-14(11-15)17(18,19)20/h2-5,10-11H,6-9,12H2,1H3
InChIKeyUXNXTRALRUQANK-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.40
Rot. Bonds3

About 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 764437) has the molecular formula C17H19F3N2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID764437
Molecular FormulaC17H19F3N2S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccsc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F3N2S/c1-13-5-10-23-16(13)12-21-6-8-22(9-7-21)15-4-2-3-14(11-15)17(18,19)20/h2-5,10-11H,6-9,12H2,1H3
InChIKeyUXNXTRALRUQANK-UHFFFAOYSA-N
XLogP4.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 764437) is 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is Cc1ccsc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is UXNXTRALRUQANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2S/c1-13-5-10-23-16(13)12-21-6-8-22(9-7-21)15-4-2-3-14(11-15)17(18,19)20/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 340.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 764437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).