1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone

C15H11BrClFO — CID 103042779

IUPAC1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESCc1c(Br)cccc1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11BrClFO/c1-9-11(3-2-4-12(9)16)15(19)8-10-5-6-14(18)13(17)7-10/h2-7H,8H2,1H3
InChIKeyAJSUPKZKRRYWTC-UHFFFAOYSA-N
MW341.61 g/mol
LogP4.98
Rot. Bonds3

About 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone

1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042779) has the molecular formula C15H11BrClFO and a molecular weight of 341.61 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042779
Molecular FormulaC15H11BrClFO
Molecular Weight341.61 g/mol
Exact Mass339.97
IUPAC Name1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESCc1c(Br)cccc1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11BrClFO/c1-9-11(3-2-4-12(9)16)15(19)8-10-5-6-14(18)13(17)7-10/h2-7H,8H2,1H3
InChIKeyAJSUPKZKRRYWTC-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.61
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 19702351
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CID 103693974
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CID 12834647
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CID 15941367
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CID 46856402
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CID 72735842
CID 72735842
CID 278924
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CID 60797981
CID 60797981

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042779) is 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone is Cc1c(Br)cccc1C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is AJSUPKZKRRYWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFO/c1-9-11(3-2-4-12(9)16)15(19)8-10-5-6-14(18)13(17)7-10/h2-7H,8H2,1H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone?
1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 341.61 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).