benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate

C17H16F3NO2S — CID 176347769

IUPACbenzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
SMILESC1CC2=C(C[C@@H]1NC(=O)OCC3=CC=CC=C3)SC=C2C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)14-10-24-15-8-12(6-7-13(14)15)21-16(22)23-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,21,22)/t12-/m1/s1
InChIKeyJOKGEXJJSOXQOX-GFCCVEGCSA-N
MW355.40 g/mol
LogP4.50
Rot. Bonds4

About benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate

benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate (PubChem CID 176347769) has the molecular formula C17H16F3NO2S and a molecular weight of 355.40 g/mol. Its IUPAC name is benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
PubChem CID176347769
Molecular FormulaC17H16F3NO2S
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Namebenzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
SMILESC1CC2=C(C[C@@H]1NC(=O)OCC3=CC=CC=C3)SC=C2C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)14-10-24-15-8-12(6-7-13(14)15)21-16(22)23-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,21,22)/t12-/m1/s1
InChIKeyJOKGEXJJSOXQOX-GFCCVEGCSA-N
XLogP4.50
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity440

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate?
The IUPAC name of benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate (CID 176347769) is benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate?
The canonical SMILES for benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate is C1CC2=C(C[C@@H]1NC(=O)OCC3=CC=CC=C3)SC=C2C(F)(F)F.
What is the InChIKey of benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate?
The InChIKey is JOKGEXJJSOXQOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c18-17(19,20)14-10-24-15-8-12(6-7-13(14)15)21-16(22)23-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,21,22)/t12-/m1/s1.
What are the key properties of benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate?
benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate has a molecular weight of 355.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate is sourced from PubChem (CID 176347769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).