2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene

C14H12BrClO — CID 117221919

IUPAC2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene
SMILESCc1ccc(COc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H12BrClO/c1-10-2-3-11(8-14(10)15)9-17-13-6-4-12(16)5-7-13/h2-8H,9H2,1H3
InChIKeyLWJQXUBSFYSHOU-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.99
Rot. Bonds3

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

2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene (PubChem CID 117221919) has the molecular formula C14H12BrClO and a molecular weight of 311.61 g/mol. Its IUPAC name is 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene
PubChem CID117221919
Molecular FormulaC14H12BrClO
Molecular Weight311.61 g/mol
Exact Mass309.98
IUPAC Name2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene
SMILESCc1ccc(COc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H12BrClO/c1-10-2-3-11(8-14(10)15)9-17-13-6-4-12(16)5-7-13/h2-8H,9H2,1H3
InChIKeyLWJQXUBSFYSHOU-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-[(4-methoxyphenoxy)methyl]-1-methylbenzene
CID 117221925
1-bromo-4-[(4-chlorophenyl)methoxy]-2-methylbenzene
CID 83133451
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365
2-bromo-1-methyl-4-[(3-methylphenoxy)methyl]benzene
CID 117221819
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956
4-[(4-bromo-3-methylphenyl)methoxy]phenol
CID 69115875
1-bromo-4-[(3,4-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202941
2-bromo-4-[(3-fluoro-4-methylphenoxy)methyl]-1-methoxybenzene
CID 107170178
2-[4-[(4-chlorophenoxy)methyl]phenyl]-N-methylethanamine
CID 105350569
1-bromo-4-chloro-2-[(4-chlorophenoxy)methyl]benzene
CID 134102081
5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
5-[(3-chloro-4-fluorophenyl)methoxy]-2-methylaniline
CID 114252440

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene?
The IUPAC name of 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene (CID 117221919) is 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene?
The canonical SMILES for 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene is Cc1ccc(COc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene?
The InChIKey is LWJQXUBSFYSHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO/c1-10-2-3-11(8-14(10)15)9-17-13-6-4-12(16)5-7-13/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene?
2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene has a molecular weight of 311.61 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-chlorophenoxy)methyl]-1-methylbenzene is sourced from PubChem (CID 117221919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).