1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene

C13H9BrClFO — CID 107087882

IUPAC1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(CBr)cc2)c(Cl)c1
InChIInChI=1S/C13H9BrClFO/c14-8-9-1-4-11(5-2-9)17-13-6-3-10(16)7-12(13)15/h1-7H,8H2
InChIKeyNSWVOBFRPIZVLW-UHFFFAOYSA-N
MW315.57 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene

1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene (PubChem CID 107087882) has the molecular formula C13H9BrClFO and a molecular weight of 315.57 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
PubChem CID107087882
Molecular FormulaC13H9BrClFO
Molecular Weight315.57 g/mol
Exact Mass313.95
IUPAC Name1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(CBr)cc2)c(Cl)c1
InChIInChI=1S/C13H9BrClFO/c14-8-9-1-4-11(5-2-9)17-13-6-3-10(16)7-12(13)15/h1-7H,8H2
InChIKeyNSWVOBFRPIZVLW-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.57
LogP ≤ 55.17
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-chloro-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 55221605
1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene
CID 107087869
5-(bromomethyl)-2-(2-chloro-4-fluorophenoxy)pyridine
CID 107087885
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 63552019
1-bromo-4-[4-(bromomethyl)-2-chlorophenoxy]-2-fluorobenzene
CID 107088717
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
1-[[4-(bromomethyl)phenoxy]methyl]-2-chloro-4-fluorobenzene
CID 43141547
4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
CID 107086858
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
1-[2-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
CID 107087875
1-[2-(bromomethyl)-3-chlorophenoxy]-2-chloro-4-fluorobenzene
CID 107087872
4-(bromomethyl)-2-chloro-1-(4-chloro-3-methylphenoxy)benzene
CID 107086354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene (CID 107087882) is 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene is Fc1ccc(Oc2ccc(CBr)cc2)c(Cl)c1.
What is the InChIKey of 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene?
The InChIKey is NSWVOBFRPIZVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFO/c14-8-9-1-4-11(5-2-9)17-13-6-3-10(16)7-12(13)15/h1-7H,8H2.
What are the key properties of 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene?
1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene has a molecular weight of 315.57 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 107087882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).