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

C15H11BrClFO — CID 81471585

IUPAC1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
SMILESCc1ccc(C(=O)C(Cl)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H11BrClFO/c1-9-2-3-11(8-13(9)16)15(19)14(17)10-4-6-12(18)7-5-10/h2-8,14H,1H3
InChIKeyIHLRDNKDMOKXKC-UHFFFAOYSA-N
MW341.61 g/mol
LogP5.06
Rot. Bonds3

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

1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone (PubChem CID 81471585) has the molecular formula C15H11BrClFO and a molecular weight of 341.61 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
PubChem CID81471585
Molecular FormulaC15H11BrClFO
Molecular Weight341.61 g/mol
Exact Mass339.97
IUPAC Name1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
SMILESCc1ccc(C(=O)C(Cl)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H11BrClFO/c1-9-2-3-11(8-13(9)16)15(19)14(17)10-4-6-12(18)7-5-10/h2-8,14H,1H3
InChIKeyIHLRDNKDMOKXKC-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
1-(3-bromo-5-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 104853123
1-(3-bromo-4-fluorophenyl)-2-chloro-2-phenylethanone
CID 107957005
2-chloro-1-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 82875870
2-chloro-1-(3-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)ethanone
CID 81242733
3-bromo-N-(4-fluorophenyl)-N,4-dimethylbenzamide
CID 79467031
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone
CID 107988714
(3-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanone
CID 81472431
1-(3-bromo-4-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376772
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888
3-bromo-N-[(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 922091

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone (CID 81471585) is 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone is Cc1ccc(C(=O)C(Cl)c2ccc(F)cc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone?
The InChIKey is IHLRDNKDMOKXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFO/c1-9-2-3-11(8-13(9)16)15(19)14(17)10-4-6-12(18)7-5-10/h2-8,14H,1H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone?
1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone has a molecular weight of 341.61 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 81471585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).