5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one

C16H9ClF4O2 — CID 21281643

IUPAC5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C16H9ClF4O2/c17-12-6-9(16(19,20)21)7-13(18)15(12)23-10-2-3-11-8(5-10)1-4-14(11)22/h2-3,5-7H,1,4H2
InChIKeyRZDFEHLJFCAOGS-UHFFFAOYSA-N
MW344.69 g/mol
LogP5.42
Rot. Bonds2

About 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one

5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one (PubChem CID 21281643) has the molecular formula C16H9ClF4O2 and a molecular weight of 344.69 g/mol. Its IUPAC name is 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
PubChem CID21281643
Molecular FormulaC16H9ClF4O2
Molecular Weight344.69 g/mol
Exact Mass344.02
IUPAC Name5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C16H9ClF4O2/c17-12-6-9(16(19,20)21)7-13(18)15(12)23-10-2-3-11-8(5-10)1-4-14(11)22/h2-3,5-7H,1,4H2
InChIKeyRZDFEHLJFCAOGS-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.69
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one (CID 21281643) is 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one is O=C1CCc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc21.
What is the InChIKey of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
The InChIKey is RZDFEHLJFCAOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4O2/c17-12-6-9(16(19,20)21)7-13(18)15(12)23-10-2-3-11-8(5-10)1-4-14(11)22/h2-3,5-7H,1,4H2.
What are the key properties of 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one has a molecular weight of 344.69 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 21281643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).