1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine

C14H17F3N2S — CID 117198042

IUPAC1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine
SMILESFC(F)(F)c1cccc2c1CC(CN1CCNCC1)S2
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)12-2-1-3-13-11(12)8-10(20-13)9-19-6-4-18-5-7-19/h1-3,10,18H,4-9H2
InChIKeyPOHCRDKCSSTCIN-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.63
Rot. Bonds2

About 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine

1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine (PubChem CID 117198042) has the molecular formula C14H17F3N2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine
PubChem CID117198042
Molecular FormulaC14H17F3N2S
Molecular Weight302.36 g/mol
Exact Mass302.11
IUPAC Name1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine
SMILESFC(F)(F)c1cccc2c1CC(CN1CCNCC1)S2
InChIInChI=1S/C14H17F3N2S/c15-14(16,17)12-2-1-3-13-11(12)8-10(20-13)9-19-6-4-18-5-7-19/h1-3,10,18H,4-9H2
InChIKeyPOHCRDKCSSTCIN-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine?
The IUPAC name of 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine (CID 117198042) is 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine.
What is the SMILES notation for 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine?
The canonical SMILES for 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine is FC(F)(F)c1cccc2c1CC(CN1CCNCC1)S2.
What is the InChIKey of 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine?
The InChIKey is POHCRDKCSSTCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c15-14(16,17)12-2-1-3-13-11(12)8-10(20-13)9-19-6-4-18-5-7-19/h1-3,10,18H,4-9H2.
What are the key properties of 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine?
1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine has a molecular weight of 302.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]methyl]piperazine is sourced from PubChem (CID 117198042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).