5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile

C11H7ClF3N3 — CID 89282255

IUPAC5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile
SMILESN#Cc1cc2c(Cl)c(N)ccc2n1CC(F)(F)F
InChIInChI=1S/C11H7ClF3N3/c12-10-7-3-6(4-16)18(5-11(13,14)15)9(7)2-1-8(10)17/h1-3H,5,17H2
InChIKeyZNDLDGLGFDFKJX-UHFFFAOYSA-N
MW273.65 g/mol
LogP3.31
Rot. Bonds1

About 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile

5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile (PubChem CID 89282255) has the molecular formula C11H7ClF3N3 and a molecular weight of 273.65 g/mol. Its IUPAC name is 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile.

Molecular Properties

Compound Name5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile
PubChem CID89282255
Molecular FormulaC11H7ClF3N3
Molecular Weight273.65 g/mol
Exact Mass273.03
IUPAC Name5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile
SMILESN#Cc1cc2c(Cl)c(N)ccc2n1CC(F)(F)F
InChIInChI=1S/C11H7ClF3N3/c12-10-7-3-6(4-16)18(5-11(13,14)15)9(7)2-1-8(10)17/h1-3H,5,17H2
InChIKeyZNDLDGLGFDFKJX-UHFFFAOYSA-N
XLogP3.31
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile?
The IUPAC name of 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile (CID 89282255) is 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile.
What is the SMILES notation for 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile?
The canonical SMILES for 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile is N#Cc1cc2c(Cl)c(N)ccc2n1CC(F)(F)F.
What is the InChIKey of 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile?
The InChIKey is ZNDLDGLGFDFKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3/c12-10-7-3-6(4-16)18(5-11(13,14)15)9(7)2-1-8(10)17/h1-3H,5,17H2.
What are the key properties of 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile?
5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile has a molecular weight of 273.65 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile is sourced from PubChem (CID 89282255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).