2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile

C11H6F3NS — CID 84800834

IUPAC2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile
SMILESN#CCc1ccc2sc(C(F)(F)F)cc2c1
InChIInChI=1S/C11H6F3NS/c12-11(13,14)10-6-8-5-7(3-4-15)1-2-9(8)16-10/h1-2,5-6H,3H2
InChIKeyQKMOYWUEZRPZOF-UHFFFAOYSA-N
MW241.24 g/mol
LogP3.99
Rot. Bonds1

About 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile

2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile (PubChem CID 84800834) has the molecular formula C11H6F3NS and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile
PubChem CID84800834
Molecular FormulaC11H6F3NS
Molecular Weight241.24 g/mol
Exact Mass241.02
IUPAC Name2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile
SMILESN#CCc1ccc2sc(C(F)(F)F)cc2c1
InChIInChI=1S/C11H6F3NS/c12-11(13,14)10-6-8-5-7(3-4-15)1-2-9(8)16-10/h1-2,5-6H,3H2
InChIKeyQKMOYWUEZRPZOF-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(trifluoromethyl)-1-benzothiophen-5-yl]methyl]piperazine
CID 117484104
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118996851
2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile
CID 84668654
2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
CID 121234688
2-(2-bromo-3-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130985297
2-(5-chloro-1-benzothiophen-2-yl)acetonitrile
CID 15155567
2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile
CID 90697967
2-(1,3-benzothiazol-5-yl)acetonitrile
CID 82490527
2-(trifluoromethyl)thieno[2,3-c]thiophene
CID 162620972
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile;ethane
CID 162523537
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile?
The IUPAC name of 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile (CID 84800834) is 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile is N#CCc1ccc2sc(C(F)(F)F)cc2c1.
What is the InChIKey of 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile?
The InChIKey is QKMOYWUEZRPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NS/c12-11(13,14)10-6-8-5-7(3-4-15)1-2-9(8)16-10/h1-2,5-6H,3H2.
What are the key properties of 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile?
2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile has a molecular weight of 241.24 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-1-benzothiophen-5-yl]acetonitrile is sourced from PubChem (CID 84800834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).