2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone

C16H13BrF2OS — CID 106266342

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H13BrF2OS/c1-2-21-11-5-3-10(4-6-11)15(20)9-12-14(18)8-7-13(17)16(12)19/h3-8H,2,9H2,1H3
InChIKeyFIAMLFKMOXYOQP-UHFFFAOYSA-N
MW371.25 g/mol
LogP5.26
Rot. Bonds5

About 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone (PubChem CID 106266342) has the molecular formula C16H13BrF2OS and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
PubChem CID106266342
Molecular FormulaC16H13BrF2OS
Molecular Weight371.25 g/mol
Exact Mass369.98
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H13BrF2OS/c1-2-21-11-5-3-10(4-6-11)15(20)9-12-14(18)8-7-13(17)16(12)19/h3-8H,2,9H2,1H3
InChIKeyFIAMLFKMOXYOQP-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
2-(3-bromo-2,6-difluorophenyl)-1-(4-iodophenyl)ethanone
CID 114166217
2-(2-chloro-6-fluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106847868
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272613
2-(3-bromo-2,6-difluorophenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 106266357
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
CID 106272807
2-(3,5-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106848111
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-fluorophenyl)ethanone
CID 106267622
2-(3-bromo-2,6-difluorophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 106266355
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone (CID 106266342) is 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone is CCSc1ccc(C(=O)Cc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone?
The InChIKey is FIAMLFKMOXYOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2OS/c1-2-21-11-5-3-10(4-6-11)15(20)9-12-14(18)8-7-13(17)16(12)19/h3-8H,2,9H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone has a molecular weight of 371.25 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone is sourced from PubChem (CID 106266342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).