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

C13H9BrClFO — CID 60627759

IUPAC4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1COc1ccccc1Cl
InChIInChI=1S/C13H9BrClFO/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8H2
InChIKeySKAQBNQMATVUJZ-UHFFFAOYSA-N
MW315.57 g/mol
LogP4.82
Rot. Bonds3

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

4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene (PubChem CID 60627759) has the molecular formula C13H9BrClFO and a molecular weight of 315.57 g/mol. Its IUPAC name is 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene
PubChem CID60627759
Molecular FormulaC13H9BrClFO
Molecular Weight315.57 g/mol
Exact Mass313.95
IUPAC Name4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1COc1ccccc1Cl
InChIInChI=1S/C13H9BrClFO/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8H2
InChIKeySKAQBNQMATVUJZ-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene (CID 60627759) is 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene is Fc1cc(Br)ccc1COc1ccccc1Cl.
What is the InChIKey of 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene?
The InChIKey is SKAQBNQMATVUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFO/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8H2.
What are the key properties of 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene?
4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene has a molecular weight of 315.57 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene is sourced from PubChem (CID 60627759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).