4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene

C12H15Br2ClO — CID 65011888

IUPAC4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
SMILESCC(C)C(CBr)COc1cc(Br)ccc1Cl
InChIInChI=1S/C12H15Br2ClO/c1-8(2)9(6-13)7-16-12-5-10(14)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyQTGCZANMJJPZLM-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.15
Rot. Bonds5

About 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene

4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene (PubChem CID 65011888) has the molecular formula C12H15Br2ClO and a molecular weight of 370.51 g/mol. Its IUPAC name is 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
PubChem CID65011888
Molecular FormulaC12H15Br2ClO
Molecular Weight370.51 g/mol
Exact Mass367.92
IUPAC Name4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
SMILESCC(C)C(CBr)COc1cc(Br)ccc1Cl
InChIInChI=1S/C12H15Br2ClO/c1-8(2)9(6-13)7-16-12-5-10(14)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyQTGCZANMJJPZLM-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012378
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
CID 65011768
1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
(2S)-1-(4-bromo-2-chlorophenoxy)propan-2-ol
CID 106933022
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
2-(5-bromo-2-chlorophenoxy)-N-pentan-2-ylacetamide
CID 60773244
(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028
1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
CID 65011771

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene?
The IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene (CID 65011888) is 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene.
What is the SMILES notation for 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene?
The canonical SMILES for 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene is CC(C)C(CBr)COc1cc(Br)ccc1Cl.
What is the InChIKey of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene?
The InChIKey is QTGCZANMJJPZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClO/c1-8(2)9(6-13)7-16-12-5-10(14)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene?
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene has a molecular weight of 370.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene is sourced from PubChem (CID 65011888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).