5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene

C12H15BrF2O — CID 107098584

IUPAC5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
SMILESCC(C)(C)CCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C12H15BrF2O/c1-12(2,3)4-5-16-10-7-8(13)6-9(14)11(10)15/h6-7H,4-5H2,1-3H3
InChIKeyJJJKDZDMOHLKBO-UHFFFAOYSA-N
MW293.15 g/mol
LogP4.54
Rot. Bonds3

About 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene

5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene (PubChem CID 107098584) has the molecular formula C12H15BrF2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
PubChem CID107098584
Molecular FormulaC12H15BrF2O
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
SMILESCC(C)(C)CCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C12H15BrF2O/c1-12(2,3)4-5-16-10-7-8(13)6-9(14)11(10)15/h6-7H,4-5H2,1-3H3
InChIKeyJJJKDZDMOHLKBO-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
CID 107102524
1-(5-bromo-2,3-difluorophenoxy)-2-methylbutan-2-ol
CID 107100783
5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
CID 107098780
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
CID 107098739
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
5-bromo-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]benzene
CID 134464969
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene?
The IUPAC name of 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene (CID 107098584) is 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene.
What is the SMILES notation for 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene?
The canonical SMILES for 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene is CC(C)(C)CCOc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene?
The InChIKey is JJJKDZDMOHLKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O/c1-12(2,3)4-5-16-10-7-8(13)6-9(14)11(10)15/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene?
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene has a molecular weight of 293.15 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene is sourced from PubChem (CID 107098584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).