1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine

C17H21F3N2S — CID 170864305

IUPAC1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine
SMILESCN1CCN(CCCc2cc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C17H21F3N2S/c1-21-7-9-22(10-8-21)6-2-3-15-12-13-11-14(17(18,19)20)4-5-16(13)23-15/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyJICZOLYYBVPVJB-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.10
Rot. Bonds4

About 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine

1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine (PubChem CID 170864305) has the molecular formula C17H21F3N2S and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine
PubChem CID170864305
Molecular FormulaC17H21F3N2S
Molecular Weight342.43 g/mol
Exact Mass342.14
IUPAC Name1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine
SMILESCN1CCN(CCCc2cc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C17H21F3N2S/c1-21-7-9-22(10-8-21)6-2-3-15-12-13-11-14(17(18,19)20)4-5-16(13)23-15/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyJICZOLYYBVPVJB-UHFFFAOYSA-N
XLogP4.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine
CID 117185318
N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
CID 117195746
5-(trifluoromethyl)-1-benzothiophen-2-amine
CID 134691946
2-methyl-5-(trifluoromethyl)-1-benzothiophene
CID 58242584
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride
CID 131882712
1-(4-methylpiperazin-1-yl)-3-[methyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-2-ol
CID 133322102
2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
CID 82886090
1-[3-[4-chloro-2-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 170862929
4-[3-[2,4-bis(trifluoromethyl)phenyl]propyl]morpholine
CID 170869353

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine (CID 170864305) is 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine is CN1CCN(CCCc2cc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine?
The InChIKey is JICZOLYYBVPVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2S/c1-21-7-9-22(10-8-21)6-2-3-15-12-13-11-14(17(18,19)20)4-5-16(13)23-15/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine?
1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine has a molecular weight of 342.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine is sourced from PubChem (CID 170864305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).