2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile

C11H7F3N2 — CID 84789606

IUPAC2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile
SMILESN#CCc1cccc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C11H7F3N2/c12-11(13,14)10-6-8-7(4-5-15)2-1-3-9(8)16-10/h1-3,6,16H,4H2
InChIKeyNYBJVIAYFYJHML-UHFFFAOYSA-N
MW224.19 g/mol
LogP3.25
Rot. Bonds1

About 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile

2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile (PubChem CID 84789606) has the molecular formula C11H7F3N2 and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile
PubChem CID84789606
Molecular FormulaC11H7F3N2
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile
SMILESN#CCc1cccc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C11H7F3N2/c12-11(13,14)10-6-8-7(4-5-15)2-1-3-9(8)16-10/h1-3,6,16H,4H2
InChIKeyNYBJVIAYFYJHML-UHFFFAOYSA-N
XLogP3.25
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile (CID 84789606) is 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile is N#CCc1cccc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile?
The InChIKey is NYBJVIAYFYJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2/c12-11(13,14)10-6-8-7(4-5-15)2-1-3-9(8)16-10/h1-3,6,16H,4H2.
What are the key properties of 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile?
2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile has a molecular weight of 224.19 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-1H-indol-4-yl]acetonitrile is sourced from PubChem (CID 84789606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).