2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone

C19H20BrFO — CID 158971533

IUPAC2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone
SMILESCc1c(Br)cc(F)cc1CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20BrFO/c1-12-14(9-16(21)11-17(12)20)10-18(22)13-5-7-15(8-6-13)19(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyJNWPIFDCWYKLOX-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.62
Rot. Bonds3

About 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone

2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone (PubChem CID 158971533) has the molecular formula C19H20BrFO and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone
PubChem CID158971533
Molecular FormulaC19H20BrFO
Molecular Weight363.27 g/mol
Exact Mass362.07
IUPAC Name2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone
SMILESCc1c(Br)cc(F)cc1CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20BrFO/c1-12-14(9-16(21)11-17(12)20)10-18(22)13-5-7-15(8-6-13)19(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyJNWPIFDCWYKLOX-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 63410452
1-(4-bromophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373145
1-(3-bromo-4-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376772
2-(2-bromo-5-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 114968196
1-(3-bromo-5-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 117404058
N-(3-bromo-5-fluoro-2-pyridinyl)-4-tert-butylbenzamide
CID 110495763
1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 115566108
2-(3-bromo-5-fluorophenyl)-1-(4-methylphenyl)ethanone
CID 79701233
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114329547
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
2-(2-bromophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 24723916
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone?
The IUPAC name of 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone (CID 158971533) is 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone is Cc1c(Br)cc(F)cc1CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone?
The InChIKey is JNWPIFDCWYKLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFO/c1-12-14(9-16(21)11-17(12)20)10-18(22)13-5-7-15(8-6-13)19(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone?
2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone has a molecular weight of 363.27 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 158971533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).