4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one

C14H6BrF3O2S — CID 118165097

IUPAC4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one
SMILESO=C1c2c(ccc(Oc3cc(F)cc(F)c3)c2Br)SC1F
InChIInChI=1S/C14H6BrF3O2S/c15-12-9(20-8-4-6(16)3-7(17)5-8)1-2-10-11(12)13(19)14(18)21-10/h1-5,14H
InChIKeyJNGDCVYSINQJHM-UHFFFAOYSA-N
MW375.17 g/mol
LogP5.10
Rot. Bonds2

About 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one

4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one (PubChem CID 118165097) has the molecular formula C14H6BrF3O2S and a molecular weight of 375.17 g/mol. Its IUPAC name is 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one.

Molecular Properties

Compound Name4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one
PubChem CID118165097
Molecular FormulaC14H6BrF3O2S
Molecular Weight375.17 g/mol
Exact Mass373.92
IUPAC Name4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one
SMILESO=C1c2c(ccc(Oc3cc(F)cc(F)c3)c2Br)SC1F
InChIInChI=1S/C14H6BrF3O2S/c15-12-9(20-8-4-6(16)3-7(17)5-8)1-2-10-11(12)13(19)14(18)21-10/h1-5,14H
InChIKeyJNGDCVYSINQJHM-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.17
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-(3-chloro-5-fluorophenoxy)-2,3-dihydro-1-benzothiophene
CID 144870014
4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine
CID 138667473
3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 145060308
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
7'-(3,5-difluorophenoxy)-2'-fluoro-4'-(trifluoromethylsulfanyl)spiro[1,3-dioxolane-2,3'-2H-indene]-1'-one
CID 171619807
2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
CID 175748467
5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
CID 145060299
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847
2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
CID 177084704
5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
CID 138667776

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one?
The IUPAC name of 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one (CID 118165097) is 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one.
What is the SMILES notation for 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one?
The canonical SMILES for 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one is O=C1c2c(ccc(Oc3cc(F)cc(F)c3)c2Br)SC1F.
What is the InChIKey of 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one?
The InChIKey is JNGDCVYSINQJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF3O2S/c15-12-9(20-8-4-6(16)3-7(17)5-8)1-2-10-11(12)13(19)14(18)21-10/h1-5,14H.
What are the key properties of 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one?
4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one has a molecular weight of 375.17 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one is sourced from PubChem (CID 118165097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).