1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene

C14H11BrClFO — CID 28947290

IUPAC1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene
SMILESCc1ccc(Oc2ccc(CCl)cc2F)c(Br)c1
InChIInChI=1S/C14H11BrClFO/c1-9-2-4-13(11(15)6-9)18-14-5-3-10(8-16)7-12(14)17/h2-7H,8H2,1H3
InChIKeyFKMRFKXHXRQJBW-UHFFFAOYSA-N
MW329.60 g/mol
LogP5.43
Rot. Bonds3

About 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene

1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene (PubChem CID 28947290) has the molecular formula C14H11BrClFO and a molecular weight of 329.60 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene
PubChem CID28947290
Molecular FormulaC14H11BrClFO
Molecular Weight329.60 g/mol
Exact Mass327.97
IUPAC Name1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene
SMILESCc1ccc(Oc2ccc(CCl)cc2F)c(Br)c1
InChIInChI=1S/C14H11BrClFO/c1-9-2-4-13(11(15)6-9)18-14-5-3-10(8-16)7-12(14)17/h2-7H,8H2,1H3
InChIKeyFKMRFKXHXRQJBW-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
The IUPAC name of 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene (CID 28947290) is 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene.
What is the SMILES notation for 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
The canonical SMILES for 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene is Cc1ccc(Oc2ccc(CCl)cc2F)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
The InChIKey is FKMRFKXHXRQJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFO/c1-9-2-4-13(11(15)6-9)18-14-5-3-10(8-16)7-12(14)17/h2-7H,8H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene?
1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene has a molecular weight of 329.60 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene is sourced from PubChem (CID 28947290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).