3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one

C16H7ClF6O2 — CID 166903847

IUPAC3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
SMILESO=C1c2c(ccc(Oc3cc(F)cc(F)c3)c2C(F)F)C(Cl)C1(F)F
InChIInChI=1S/C16H7ClF6O2/c17-13-9-1-2-10(25-8-4-6(18)3-7(19)5-8)12(15(20)21)11(9)14(24)16(13,22)23/h1-5,13,15H
InChIKeyVMDBPHKJOPSRSH-UHFFFAOYSA-N
MW380.67 g/mol
LogP5.81
Rot. Bonds3

About 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one

3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one (PubChem CID 166903847) has the molecular formula C16H7ClF6O2 and a molecular weight of 380.67 g/mol. Its IUPAC name is 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one.

Molecular Properties

Compound Name3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
PubChem CID166903847
Molecular FormulaC16H7ClF6O2
Molecular Weight380.67 g/mol
Exact Mass380.00
IUPAC Name3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
SMILESO=C1c2c(ccc(Oc3cc(F)cc(F)c3)c2C(F)F)C(Cl)C1(F)F
InChIInChI=1S/C16H7ClF6O2/c17-13-9-1-2-10(25-8-4-6(18)3-7(19)5-8)12(15(20)21)11(9)14(24)16(13,22)23/h1-5,13,15H
InChIKeyVMDBPHKJOPSRSH-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
(1R,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 151802879
(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 162780947
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene
CID 166980936
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
CID 138668365
4-[3-(difluoromethyl)-5-fluorophenoxy]-2,2-difluoro-7-methyl-3H-inden-1-one
CID 171619817
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2-difluoro-3H-1-benzothiophene
CID 150192918
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 160860079
6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one
CID 166903866
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one?
The IUPAC name of 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one (CID 166903847) is 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one.
What is the SMILES notation for 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one?
The canonical SMILES for 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one is O=C1c2c(ccc(Oc3cc(F)cc(F)c3)c2C(F)F)C(Cl)C1(F)F.
What is the InChIKey of 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one?
The InChIKey is VMDBPHKJOPSRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF6O2/c17-13-9-1-2-10(25-8-4-6(18)3-7(19)5-8)12(15(20)21)11(9)14(24)16(13,22)23/h1-5,13,15H.
What are the key properties of 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one?
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one has a molecular weight of 380.67 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one is sourced from PubChem (CID 166903847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).