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

C13H15BrF2O2 — CID 106941867

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one
SMILESCCOC(C)(CC)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H15BrF2O2/c1-4-13(3,18-5-2)12(17)10-9(15)7-6-8(14)11(10)16/h6-7H,4-5H2,1-3H3
InChIKeyAIMSCBLNFCGIHH-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.12
Rot. Bonds5

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

1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one (PubChem CID 106941867) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one
PubChem CID106941867
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one
SMILESCCOC(C)(CC)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H15BrF2O2/c1-4-13(3,18-5-2)12(17)10-9(15)7-6-8(14)11(10)16/h6-7H,4-5H2,1-3H3
InChIKeyAIMSCBLNFCGIHH-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.12
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

2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
CID 106944004
(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
CID 106941899
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylpentan-2-ol
CID 106266621
1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 106941861
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone
CID 106941879
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
(3-bromo-2,6-difluorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106944264
(3-bromo-2,6-difluorophenyl)-(4-bromo-3-methylphenyl)methanone
CID 106944351
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-methylbutan-1-one
CID 103523138

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one (CID 106941867) is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one is CCOC(C)(CC)C(=O)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one?
The InChIKey is AIMSCBLNFCGIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c1-4-13(3,18-5-2)12(17)10-9(15)7-6-8(14)11(10)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one?
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one has a molecular weight of 321.16 g/mol, XLogP of 4.12, 5 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-ethoxy-2-methylbutan-1-one is sourced from PubChem (CID 106941867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).