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

C12H13BrF2O2 — CID 106941861

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1c(F)ccc(Br)c1F)C(C)C
InChIInChI=1S/C12H13BrF2O2/c1-6(2)12(17-3)11(16)9-8(14)5-4-7(13)10(9)15/h4-6,12H,1-3H3
InChIKeyBAMGMYYPJZLPSK-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.58
Rot. Bonds4

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

1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one (PubChem CID 106941861) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
PubChem CID106941861
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1c(F)ccc(Br)c1F)C(C)C
InChIInChI=1S/C12H13BrF2O2/c1-6(2)12(17-3)11(16)9-8(14)5-4-7(13)10(9)15/h4-6,12H,1-3H3
InChIKeyBAMGMYYPJZLPSK-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
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-hydroxy-3-methylbutan-1-one
CID 106941912
2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
CID 106944051
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 116708370
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 116708373
3-bromo-2,6-difluoro-N-(2-methylpropyl)benzamide
CID 83405802
2-bromo-N-(1,1-dimethoxypropan-2-yl)-6-fluorobenzamide
CID 114559290
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one
CID 106941867
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one
CID 116708424
2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
CID 106944004

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one (CID 106941861) is 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one is COC(C(=O)c1c(F)ccc(Br)c1F)C(C)C.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
The InChIKey is BAMGMYYPJZLPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-6(2)12(17-3)11(16)9-8(14)5-4-7(13)10(9)15/h4-6,12H,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one has a molecular weight of 307.13 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 106941861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).