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

C12H6ClF5N2 — CID 24985631

IUPAC4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(cc(C(F)F)n2CC(F)(F)F)c1Cl
InChIInChI=1S/C12H6ClF5N2/c13-10-6(4-19)1-2-8-7(10)3-9(11(14)15)20(8)5-12(16,17)18/h1-3,11H,5H2
InChIKeyPWRSTKDZTAYCOC-UHFFFAOYSA-N
MW308.64 g/mol
LogP4.67
Rot. Bonds2

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

4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile (PubChem CID 24985631) has the molecular formula C12H6ClF5N2 and a molecular weight of 308.64 g/mol. Its IUPAC name is 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile
PubChem CID24985631
Molecular FormulaC12H6ClF5N2
Molecular Weight308.64 g/mol
Exact Mass308.01
IUPAC Name4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(cc(C(F)F)n2CC(F)(F)F)c1Cl
InChIInChI=1S/C12H6ClF5N2/c13-10-6(4-19)1-2-8-7(10)3-9(11(14)15)20(8)5-12(16,17)18/h1-3,11H,5H2
InChIKeyPWRSTKDZTAYCOC-UHFFFAOYSA-N
XLogP4.67
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile (CID 24985631) is 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile is N#Cc1ccc2c(cc(C(F)F)n2CC(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile?
The InChIKey is PWRSTKDZTAYCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF5N2/c13-10-6(4-19)1-2-8-7(10)3-9(11(14)15)20(8)5-12(16,17)18/h1-3,11H,5H2.
What are the key properties of 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile?
4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile has a molecular weight of 308.64 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile is sourced from PubChem (CID 24985631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).