4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one

C19H16ClF4NO2 — CID 19860752

IUPAC4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one
SMILESCCC1(C)C(=O)N(C)c2cccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)c21
InChIInChI=1S/C19H16ClF4NO2/c1-4-18(2)15-13(25(3)17(18)26)6-5-7-14(15)27-16-11(20)8-10(9-12(16)21)19(22,23)24/h5-9H,4H2,1-3H3
InChIKeyXVECYAXDRSXKPD-UHFFFAOYSA-N
MW401.79 g/mol
LogP5.93
Rot. Bonds3

About 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one

4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one (PubChem CID 19860752) has the molecular formula C19H16ClF4NO2 and a molecular weight of 401.79 g/mol. Its IUPAC name is 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one
PubChem CID19860752
Molecular FormulaC19H16ClF4NO2
Molecular Weight401.79 g/mol
Exact Mass401.08
IUPAC Name4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one
SMILESCCC1(C)C(=O)N(C)c2cccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)c21
InChIInChI=1S/C19H16ClF4NO2/c1-4-18(2)15-13(25(3)17(18)26)6-5-7-14(15)27-16-11(20)8-10(9-12(16)21)19(22,23)24/h5-9H,4H2,1-3H3
InChIKeyXVECYAXDRSXKPD-UHFFFAOYSA-N
XLogP5.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.79
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one?
The IUPAC name of 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one (CID 19860752) is 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one.
What is the SMILES notation for 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one?
The canonical SMILES for 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one is CCC1(C)C(=O)N(C)c2cccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)c21.
What is the InChIKey of 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one?
The InChIKey is XVECYAXDRSXKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4NO2/c1-4-18(2)15-13(25(3)17(18)26)6-5-7-14(15)27-16-11(20)8-10(9-12(16)21)19(22,23)24/h5-9H,4H2,1-3H3.
What are the key properties of 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one?
4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one has a molecular weight of 401.79 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3-ethyl-1,3-dimethylindol-2-one is sourced from PubChem (CID 19860752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).