tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate

C16H18F3NO2S — CID 142472995

IUPACtert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(C(F)(F)F)c2sccc2c1
InChIInChI=1S/C16H18F3NO2S/c1-15(2,3)22-14(21)20-6-4-10-8-11-5-7-23-13(11)12(9-10)16(17,18)19/h5,7-9H,4,6H2,1-3H3,(H,20,21)
InChIKeyJHNURYXLGAMDGS-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate

tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate (PubChem CID 142472995) has the molecular formula C16H18F3NO2S and a molecular weight of 345.39 g/mol. Its IUPAC name is tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate
PubChem CID142472995
Molecular FormulaC16H18F3NO2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Nametert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(C(F)(F)F)c2sccc2c1
InChIInChI=1S/C16H18F3NO2S/c1-15(2,3)22-14(21)20-6-4-10-8-11-5-7-23-13(11)12(9-10)16(17,18)19/h5,7-9H,4,6H2,1-3H3,(H,20,21)
InChIKeyJHNURYXLGAMDGS-UHFFFAOYSA-N
XLogP4.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S22153
CID 9816339
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]pentanamide
CID 21469682
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]propanamide
CID 21469691
1-[2-(5-Ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea
CID 21469693
tert-butyl N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 20757705
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 21469694
tert-butyl N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate
CID 22411753
Ethyl 2-(5-fluorobenzo[b]thiophen-2-yl)ethylcarbamate
CID 66803935
Tert-butyl 4-(6-fluoro-1-benzothiophen-7-yl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
CID 69833790
tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate
CID 71057370
tert-butyl N-[5-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]carbamate
CID 88450717
[2-(5-Fluoro-benzo[b]thiophen-3-yl)-ethyl]-carbamic acid ethyl ester
CID 89964025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate (CID 142472995) is tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(C(F)(F)F)c2sccc2c1.
What is the InChIKey of tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate?
The InChIKey is JHNURYXLGAMDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2S/c1-15(2,3)22-14(21)20-6-4-10-8-11-5-7-23-13(11)12(9-10)16(17,18)19/h5,7-9H,4,6H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate?
tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate has a molecular weight of 345.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate is sourced from PubChem (CID 142472995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).