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

C16H9ClF4O2 — CID 19807768

IUPAC6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H9ClF4O2/c17-12-5-9(16(19,20)21)6-13(18)15(12)23-10-3-1-8-2-4-14(22)11(8)7-10/h1,3,5-7H,2,4H2
InChIKeyQCBQAAUSBHIMDQ-UHFFFAOYSA-N
MW344.69 g/mol
LogP5.42
Rot. Bonds2

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

6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one (PubChem CID 19807768) has the molecular formula C16H9ClF4O2 and a molecular weight of 344.69 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
PubChem CID19807768
Molecular FormulaC16H9ClF4O2
Molecular Weight344.69 g/mol
Exact Mass344.02
IUPAC Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H9ClF4O2/c17-12-5-9(16(19,20)21)6-13(18)15(12)23-10-3-1-8-2-4-14(22)11(8)7-10/h1,3,5-7H,2,4H2
InChIKeyQCBQAAUSBHIMDQ-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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Related Compounds

3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 91685
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, sodium salt (1:1)
CID 23672269
5-Chloro-6-methoxy-1-indanone
CID 10921476
2-Trifluoromethylbenzoic acid, 2-chlorophenyl ester
CID 530825
3-Chloro-2-fluorobenzoic acid, 3,4-dimethylphenyl ester
CID 91722737
Methyl 3-(2-chloro-4-trifluoromethylphenoxy)benzoate
CID 13420689
Potassium 3-(2-chloro-4-(trifluoromethyl)phenoxy)benzoate
CID 23673685
(2R,3S)-2-(4-chlorophenyl)-6-methoxy-3-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 178338380
(2R,3S)-2-(4-chlorophenyl)-6-phenylmethoxy-3-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 178338383
4-Chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydro-1H-inden-1-one
CID 24778125
6-chloro-5-methoxy-2,3-dihydro-1H-inden-1-one
CID 46835650
6-((2-fluorobenzyl)oxy)-2,3-dihydro-1H-inden-1-one
CID 44072820

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one (CID 19807768) is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one is O=C1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
The InChIKey is QCBQAAUSBHIMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4O2/c17-12-5-9(16(19,20)21)6-13(18)15(12)23-10-3-1-8-2-4-14(22)11(8)7-10/h1,3,5-7H,2,4H2.
What are the key properties of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one?
6-[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 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 19807768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).