5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one

C16H10ClF4NO2S — CID 154234079

IUPAC5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one
SMILESCSC1C(=O)Nc2ccc(Oc3cc(F)c(C(F)(F)F)c(Cl)c3)cc21
InChIInChI=1S/C16H10ClF4NO2S/c1-25-14-9-4-7(2-3-12(9)22-15(14)23)24-8-5-10(17)13(11(18)6-8)16(19,20)21/h2-6,14H,1H3,(H,22,23)
InChIKeyKWOQIIGJODVGTM-UHFFFAOYSA-N
MW391.77 g/mol
LogP5.65
Rot. Bonds3

About 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one

5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one (PubChem CID 154234079) has the molecular formula C16H10ClF4NO2S and a molecular weight of 391.77 g/mol. Its IUPAC name is 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one
PubChem CID154234079
Molecular FormulaC16H10ClF4NO2S
Molecular Weight391.77 g/mol
Exact Mass391.01
IUPAC Name5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one
SMILESCSC1C(=O)Nc2ccc(Oc3cc(F)c(C(F)(F)F)c(Cl)c3)cc21
InChIInChI=1S/C16H10ClF4NO2S/c1-25-14-9-4-7(2-3-12(9)22-15(14)23)24-8-5-10(17)13(11(18)6-8)16(19,20)21/h2-6,14H,1H3,(H,22,23)
InChIKeyKWOQIIGJODVGTM-UHFFFAOYSA-N
XLogP5.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.77
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one?
The IUPAC name of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one (CID 154234079) is 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one is CSC1C(=O)Nc2ccc(Oc3cc(F)c(C(F)(F)F)c(Cl)c3)cc21.
What is the InChIKey of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one?
The InChIKey is KWOQIIGJODVGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4NO2S/c1-25-14-9-4-7(2-3-12(9)22-15(14)23)24-8-5-10(17)13(11(18)6-8)16(19,20)21/h2-6,14H,1H3,(H,22,23).
What are the key properties of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one?
5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one has a molecular weight of 391.77 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]-3-methylsulfanyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 154234079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).