1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone

C18H18BrFO — CID 114905791

IUPAC1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H18BrFO/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-9-8-14(19)11-16(15)20/h4-9,11H,10H2,1-3H3
InChIKeyLMPRQEVTOQQZFA-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.31
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone

1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone (PubChem CID 114905791) has the molecular formula C18H18BrFO and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone
PubChem CID114905791
Molecular FormulaC18H18BrFO
Molecular Weight349.24 g/mol
Exact Mass348.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H18BrFO/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-9-8-14(19)11-16(15)20/h4-9,11H,10H2,1-3H3
InChIKeyLMPRQEVTOQQZFA-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
1-(5-bromo-2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 65306863
1-(4-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)ethanone
CID 61079156
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609
1-(4-bromo-2-hydroxyphenyl)-2-(4-fluorophenyl)ethanone
CID 75481107
1-(4-bromo-2-fluorophenyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114905857
2-(4-bromophenyl)-1-(4-chloro-2,5-difluorophenyl)ethanone
CID 82771447
4-bromo-N-[2-(4-bromophenyl)propan-2-yl]-2-fluorobenzamide
CID 63524757
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)ethanone
CID 63081571
1-(4-bromo-2-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115586850
1-(4-bromo-2-fluorophenyl)-2,2-difluoropropan-1-one
CID 148880045
1-(2,4-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 43337683

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone (CID 114905791) is 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(CC(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone?
The InChIKey is LMPRQEVTOQQZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-9-8-14(19)11-16(15)20/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone?
1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone has a molecular weight of 349.24 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 114905791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).