1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone

C14H19BrO2 — CID 82971528

IUPAC1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OCCC(C)(C)C
InChIInChI=1S/C14H19BrO2/c1-10(16)12-6-5-11(15)9-13(12)17-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyAONYYVNLLXZADA-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone

1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone (PubChem CID 82971528) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
PubChem CID82971528
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OCCC(C)(C)C
InChIInChI=1S/C14H19BrO2/c1-10(16)12-6-5-11(15)9-13(12)17-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyAONYYVNLLXZADA-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
CID 103033790
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
5-(2-acetyl-5-bromophenoxy)pentanamide
CID 114281647
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone
CID 82956146
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone (CID 82971528) is 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone is CC(=O)c1ccc(Br)cc1OCCC(C)(C)C.
What is the InChIKey of 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone?
The InChIKey is AONYYVNLLXZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-10(16)12-6-5-11(15)9-13(12)17-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone?
1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone has a molecular weight of 299.21 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone is sourced from PubChem (CID 82971528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).