1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine

C18H21F3N2S — CID 4271045

IUPAC1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCCc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCNCC2)s1
InChIInChI=1S/C18H21F3N2S/c1-2-15-6-7-16(24-15)17(23-10-8-22-9-11-23)13-4-3-5-14(12-13)18(19,20)21/h3-7,12,17,22H,2,8-11H2,1H3
InChIKeyITNQBXHDFJJECB-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.32
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine

1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 4271045) has the molecular formula C18H21F3N2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID4271045
Molecular FormulaC18H21F3N2S
Molecular Weight354.44 g/mol
Exact Mass354.14
IUPAC Name1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCCc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCNCC2)s1
InChIInChI=1S/C18H21F3N2S/c1-2-15-6-7-16(24-15)17(23-10-8-22-9-11-23)13-4-3-5-14(12-13)18(19,20)21/h3-7,12,17,22H,2,8-11H2,1H3
InChIKeyITNQBXHDFJJECB-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171281362
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]piperazine
CID 3902292
1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-(5-ethylthiophen-2-yl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 43480838
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174548914
1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302999
1-[(R)-(5-chlorothiophen-2-yl)-[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181302

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 4271045) is 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine is CCc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCNCC2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is ITNQBXHDFJJECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2S/c1-2-15-6-7-16(24-15)17(23-10-8-22-9-11-23)13-4-3-5-14(12-13)18(19,20)21/h3-7,12,17,22H,2,8-11H2,1H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 354.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 4271045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).