6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one

C13H12Cl2F3NO2 — CID 103210732

IUPAC6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Cl)CCOCC(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C13H12Cl2F3NO2/c14-9(1-2-21-6-13(16,17)18)8-3-7-4-12(20)19-11(7)5-10(8)15/h3,5,9H,1-2,4,6H2,(H,19,20)
InChIKeyGVVVLKCWVKEFHX-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.08
Rot. Bonds5

About 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one

6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one (PubChem CID 103210732) has the molecular formula C13H12Cl2F3NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one
PubChem CID103210732
Molecular FormulaC13H12Cl2F3NO2
Molecular Weight342.14 g/mol
Exact Mass341.02
IUPAC Name6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Cl)CCOCC(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C13H12Cl2F3NO2/c14-9(1-2-21-6-13(16,17)18)8-3-7-4-12(20)19-11(7)5-10(8)15/h3,5,9H,1-2,4,6H2,(H,19,20)
InChIKeyGVVVLKCWVKEFHX-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one (CID 103210732) is 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(Cl)CCOCC(F)(F)F)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one?
The InChIKey is GVVVLKCWVKEFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3NO2/c14-9(1-2-21-6-13(16,17)18)8-3-7-4-12(20)19-11(7)5-10(8)15/h3,5,9H,1-2,4,6H2,(H,19,20).
What are the key properties of 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one?
6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one has a molecular weight of 342.14 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 103210732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).