1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene

C14H11Br2ClO — CID 107089078

IUPAC1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
SMILESCc1cc(Oc2cc(Cl)ccc2CBr)ccc1Br
InChIInChI=1S/C14H11Br2ClO/c1-9-6-12(4-5-13(9)16)18-14-7-11(17)3-2-10(14)8-15/h2-7H,8H2,1H3
InChIKeyAFPQNJSXMDBKKJ-UHFFFAOYSA-N
MW390.50 g/mol
LogP6.10
Rot. Bonds3

About 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene

1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene (PubChem CID 107089078) has the molecular formula C14H11Br2ClO and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
PubChem CID107089078
Molecular FormulaC14H11Br2ClO
Molecular Weight390.50 g/mol
Exact Mass387.89
IUPAC Name1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
SMILESCc1cc(Oc2cc(Cl)ccc2CBr)ccc1Br
InChIInChI=1S/C14H11Br2ClO/c1-9-6-12(4-5-13(9)16)18-14-7-11(17)3-2-10(14)8-15/h2-7H,8H2,1H3
InChIKeyAFPQNJSXMDBKKJ-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 56.10
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

4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
CID 107088968
4-chloro-1-(chloromethyl)-2-(3,4-dimethylphenoxy)benzene
CID 114846964
5-[2-(bromomethyl)-5-chlorophenoxy]-2,3-dihydro-1H-indene
CID 107087384
1-(bromomethyl)-4-chloro-2-(2,3-dimethylphenoxy)benzene
CID 107086769
5-[2-(bromomethyl)-4-chlorophenoxy]-2-chloro-1,3-dimethylbenzene
CID 107087711
4-bromo-1-(bromomethyl)-2-(3-fluoro-4-methylphenoxy)benzene
CID 107169735
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080
1-[4-chloro-2-(3,4-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 44562943
4-[2-(bromomethyl)phenoxy]-1-fluoro-2-methylbenzene
CID 107088974
4-[2-(bromomethyl)phenoxy]-1-chloro-2-methylbenzene
CID 107086359
2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
CID 107089149
1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene
CID 114276748

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene?
The IUPAC name of 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene (CID 107089078) is 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene?
The canonical SMILES for 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene is Cc1cc(Oc2cc(Cl)ccc2CBr)ccc1Br.
What is the InChIKey of 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene?
The InChIKey is AFPQNJSXMDBKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClO/c1-9-6-12(4-5-13(9)16)18-14-7-11(17)3-2-10(14)8-15/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene?
1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene has a molecular weight of 390.50 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene is sourced from PubChem (CID 107089078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).