2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate

C11H12F3NO2S — CID 65173799

IUPAC2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
SMILESO=C(NC1CCCc2sccc21)OCC(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)6-17-10(16)15-8-2-1-3-9-7(8)4-5-18-9/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyXDXVHUPVXBNGKS-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.41
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate

2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate (PubChem CID 65173799) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
PubChem CID65173799
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
SMILESO=C(NC1CCCc2sccc21)OCC(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)6-17-10(16)15-8-2-1-3-9-7(8)4-5-18-9/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyXDXVHUPVXBNGKS-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate (CID 65173799) is 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate is O=C(NC1CCCc2sccc21)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
The InChIKey is XDXVHUPVXBNGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)6-17-10(16)15-8-2-1-3-9-7(8)4-5-18-9/h4-5,8H,1-3,6H2,(H,15,16).
What are the key properties of 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate has a molecular weight of 279.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate is sourced from PubChem (CID 65173799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).