2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone

C16H9F3OS — CID 114965639

IUPAC2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
SMILESO=C(Cc1csc2ccccc12)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H9F3OS/c17-12-6-5-11(15(18)16(12)19)13(20)7-9-8-21-14-4-2-1-3-10(9)14/h1-6,8H,7H2
InChIKeyHLGKKLWSOZOZNL-UHFFFAOYSA-N
MW306.31 g/mol
LogP4.74
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone

2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone (PubChem CID 114965639) has the molecular formula C16H9F3OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
PubChem CID114965639
Molecular FormulaC16H9F3OS
Molecular Weight306.31 g/mol
Exact Mass306.03
IUPAC Name2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
SMILESO=C(Cc1csc2ccccc12)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H9F3OS/c17-12-6-5-11(15(18)16(12)19)13(20)7-9-8-21-14-4-2-1-3-10(9)14/h1-6,8H,7H2
InChIKeyHLGKKLWSOZOZNL-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
2-(1-benzothiophen-3-yl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 81299144
2-(2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 55157525
2-(1-benzothiophen-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone
CID 63738642
2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
CID 114965658
2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114965683
2-(2-bromophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62963763
2-(1-benzothiophen-3-yl)-1-(2-methyl-3-pyridinyl)ethanone
CID 105085021
N-[2-(1-benzothiophen-3-yl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 112837021
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
CID 114965661
1-(5-amino-1H-pyrazol-4-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 65360118

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone (CID 114965639) is 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone is O=C(Cc1csc2ccccc12)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone?
The InChIKey is HLGKKLWSOZOZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3OS/c17-12-6-5-11(15(18)16(12)19)13(20)7-9-8-21-14-4-2-1-3-10(9)14/h1-6,8H,7H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone?
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone has a molecular weight of 306.31 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone is sourced from PubChem (CID 114965639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).