1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one

C11H10BrF3O2 — CID 54971223

IUPAC1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CC(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c1-17-10-3-2-8(12)4-7(10)5-9(16)6-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyYGWIUHXNMQEUAY-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.52
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one

1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one (PubChem CID 54971223) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
PubChem CID54971223
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CC(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c1-17-10-3-2-8(12)4-7(10)5-9(16)6-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyYGWIUHXNMQEUAY-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
1-(5-bromo-2-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 63410576
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
7-amino-1-(5-bromo-2-methoxyphenyl)-5-ethylheptan-2-one
CID 116578332
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
2-(5-bromo-2-methoxyphenyl)-1-(2,4-difluorophenyl)ethanone
CID 63084863
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 119187587
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one (CID 54971223) is 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one is COc1ccc(Br)cc1CC(=O)CC(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
The InChIKey is YGWIUHXNMQEUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-17-10-3-2-8(12)4-7(10)5-9(16)6-11(13,14)15/h2-4H,5-6H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one has a molecular weight of 311.10 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 54971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).