1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one

C11H11BrF2O2 — CID 106941912

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H11BrF2O2/c1-5(2)10(15)11(16)8-7(13)4-3-6(12)9(8)14/h3-5,10,15H,1-2H3
InChIKeyYUZBCILJMYBFHC-UHFFFAOYSA-N
MW293.11 g/mol
LogP2.93
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one

1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one (PubChem CID 106941912) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one
PubChem CID106941912
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)C(O)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H11BrF2O2/c1-5(2)10(15)11(16)8-7(13)4-3-6(12)9(8)14/h3-5,10,15H,1-2H3
InChIKeyYUZBCILJMYBFHC-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 106941861
2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
CID 106944051
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
3-bromo-2,6-difluoro-N-(2-methylpropyl)benzamide
CID 83405802
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
(3-bromo-2,6-difluorophenyl)-(4-bromo-3-methylphenyl)methanone
CID 106944351
(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
CID 106941899
1-(2-bromophenyl)-2-hydroxy-3-methylbutan-1-one
CID 135007088
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone
CID 106941879
1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 106944374
1-(3-bromo-2,6-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 106941686

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one (CID 106941912) is 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one is CC(C)C(O)C(=O)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one?
The InChIKey is YUZBCILJMYBFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-5(2)10(15)11(16)8-7(13)4-3-6(12)9(8)14/h3-5,10,15H,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one?
1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one has a molecular weight of 293.11 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 106941912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).