4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene

C12H16BrFO — CID 114672544

IUPAC4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
SMILESCC(C)(C)CCOc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO/c1-12(2,3)6-7-15-11-8-9(13)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyITFSKCDXMLLSBH-UHFFFAOYSA-N
MW275.16 g/mol
LogP4.40
Rot. Bonds3

About 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene

4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene (PubChem CID 114672544) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
PubChem CID114672544
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
SMILESCC(C)(C)CCOc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO/c1-12(2,3)6-7-15-11-8-9(13)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyITFSKCDXMLLSBH-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
1-(5-bromo-2-fluorophenoxy)-2-methylpropan-2-ol
CID 99716802
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
4-bromo-2-but-3-ynoxy-1-fluorobenzene
CID 115918428
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62599789
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
4-bromo-2-(ethoxymethoxy)-1-fluorobenzene
CID 114672897

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene (CID 114672544) is 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene is CC(C)(C)CCOc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene?
The InChIKey is ITFSKCDXMLLSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-12(2,3)6-7-15-11-8-9(13)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene?
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene has a molecular weight of 275.16 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene is sourced from PubChem (CID 114672544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).