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

C13H14ClF3N2O2 — CID 103207167

IUPAC5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one
SMILESNC(CCOCC(F)(F)F)c1cc2c(cc1Cl)NC(=O)C2
InChIInChI=1S/C13H14ClF3N2O2/c14-9-5-11-7(4-12(20)19-11)3-8(9)10(18)1-2-21-6-13(15,16)17/h3,5,10H,1-2,4,6,18H2,(H,19,20)
InChIKeyLSOIYJRCFSNCBD-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.80
Rot. Bonds5

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

5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 103207167) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID103207167
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one
SMILESNC(CCOCC(F)(F)F)c1cc2c(cc1Cl)NC(=O)C2
InChIInChI=1S/C13H14ClF3N2O2/c14-9-5-11-7(4-12(20)19-11)3-8(9)10(18)1-2-21-6-13(15,16)17/h3,5,10H,1-2,4,6,18H2,(H,19,20)
InChIKeyLSOIYJRCFSNCBD-UHFFFAOYSA-N
XLogP2.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one (CID 103207167) is 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one is NC(CCOCC(F)(F)F)c1cc2c(cc1Cl)NC(=O)C2.
What is the InChIKey of 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is LSOIYJRCFSNCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-9-5-11-7(4-12(20)19-11)3-8(9)10(18)1-2-21-6-13(15,16)17/h3,5,10H,1-2,4,6,18H2,(H,19,20).
What are the key properties of 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one?
5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 322.71 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 103207167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).