1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate

C19H25F3N2O3S — CID 143693129

IUPAC1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate
SMILESCc1cc2cc(CCCCN3CCNCC3)ccc2s1.O=C(O)OC(F)(F)F
InChIInChI=1S/C17H24N2S.C2HF3O3/c1-14-12-16-13-15(5-6-17(16)20-14)4-2-3-9-19-10-7-18-8-11-19;3-2(4,5)8-1(6)7/h5-6,12-13,18H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyUNPDCPMDEJVLGL-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.64
Rot. Bonds5

About 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate

1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate (PubChem CID 143693129) has the molecular formula C19H25F3N2O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate.

Molecular Properties

Compound Name1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate
PubChem CID143693129
Molecular FormulaC19H25F3N2O3S
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Name1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate
SMILESCc1cc2cc(CCCCN3CCNCC3)ccc2s1.O=C(O)OC(F)(F)F
InChIInChI=1S/C17H24N2S.C2HF3O3/c1-14-12-16-13-15(5-6-17(16)20-14)4-2-3-9-19-10-7-18-8-11-19;3-2(4,5)8-1(6)7/h5-6,12-13,18H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyUNPDCPMDEJVLGL-UHFFFAOYSA-N
XLogP4.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine
CID 143693130
1-[[2-(trifluoromethyl)-1-benzothiophen-5-yl]methyl]piperazine
CID 117484104
1-[3-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 82116765
2-methoxy-5-(2-piperazin-1-ylethyl)phenol
CID 83294637
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
CID 98033974
1-[4-(3-methoxyphenyl)butyl]piperazine
CID 94267853
1-[3-(4-ethoxy-3-fluorophenyl)propyl]piperazine
CID 95471785
1-[3-(3-bromo-4-methylphenyl)propyl]piperazine
CID 82308190
1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
CID 137439180
1-[3-(4-ethoxy-3-propylphenyl)propyl]piperazine
CID 170863848
1-[4-(3-chlorophenyl)butyl]piperazine
CID 83924570
1-[2-(3-ethyl-4-methylphenyl)ethyl]piperazine
CID 84696121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate?
The IUPAC name of 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate (CID 143693129) is 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate.
What is the SMILES notation for 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate?
The canonical SMILES for 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate is Cc1cc2cc(CCCCN3CCNCC3)ccc2s1.O=C(O)OC(F)(F)F.
What is the InChIKey of 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate?
The InChIKey is UNPDCPMDEJVLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S.C2HF3O3/c1-14-12-16-13-15(5-6-17(16)20-14)4-2-3-9-19-10-7-18-8-11-19;3-2(4,5)8-1(6)7/h5-6,12-13,18H,2-4,7-11H2,1H3;(H,6,7).
What are the key properties of 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate?
1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate has a molecular weight of 418.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine;trifluoromethyl hydrogen carbonate is sourced from PubChem (CID 143693129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).