1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone

C14H12BrFOS — CID 22316951

IUPAC1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone
SMILESCc1cc(C(=O)Cc2scc(C)c2F)ccc1Br
InChIInChI=1S/C14H12BrFOS/c1-8-5-10(3-4-11(8)15)12(17)6-13-14(16)9(2)7-18-13/h3-5,7H,6H2,1-2H3
InChIKeyCMVKRQBNMSMTRC-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.69
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone

1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone (PubChem CID 22316951) has the molecular formula C14H12BrFOS and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone
PubChem CID22316951
Molecular FormulaC14H12BrFOS
Molecular Weight327.22 g/mol
Exact Mass325.98
IUPAC Name1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone
SMILESCc1cc(C(=O)Cc2scc(C)c2F)ccc1Br
InChIInChI=1S/C14H12BrFOS/c1-8-5-10(3-4-11(8)15)12(17)6-13-14(16)9(2)7-18-13/h3-5,7H,6H2,1-2H3
InChIKeyCMVKRQBNMSMTRC-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone (CID 22316951) is 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone is Cc1cc(C(=O)Cc2scc(C)c2F)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone?
The InChIKey is CMVKRQBNMSMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFOS/c1-8-5-10(3-4-11(8)15)12(17)6-13-14(16)9(2)7-18-13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone?
1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone has a molecular weight of 327.22 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 22316951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).