7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione

C12H9ClF3NO3 — CID 61490579

IUPAC7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCOCC(F)(F)F)c2c(Cl)cccc21
InChIInChI=1S/C12H9ClF3NO3/c13-8-3-1-2-7-9(8)17(11(19)10(7)18)4-5-20-6-12(14,15)16/h1-3H,4-6H2
InChIKeyCDSWULAAZWWZID-UHFFFAOYSA-N
MW307.66 g/mol
LogP2.45
Rot. Bonds4

About 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione

7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione (PubChem CID 61490579) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
PubChem CID61490579
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Name7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCOCC(F)(F)F)c2c(Cl)cccc21
InChIInChI=1S/C12H9ClF3NO3/c13-8-3-1-2-7-9(8)17(11(19)10(7)18)4-5-20-6-12(14,15)16/h1-3H,4-6H2
InChIKeyCDSWULAAZWWZID-UHFFFAOYSA-N
XLogP2.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The IUPAC name of 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione (CID 61490579) is 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione is O=C1C(=O)N(CCOCC(F)(F)F)c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The InChIKey is CDSWULAAZWWZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c13-8-3-1-2-7-9(8)17(11(19)10(7)18)4-5-20-6-12(14,15)16/h1-3H,4-6H2.
What are the key properties of 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione has a molecular weight of 307.66 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 61490579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).