1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene

C14H10Br2F2O — CID 114165801

IUPAC1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1COc1cccc(CBr)c1
InChIInChI=1S/C14H10Br2F2O/c15-7-9-2-1-3-10(6-9)19-8-11-13(17)5-4-12(16)14(11)18/h1-6H,7-8H2
InChIKeyZKTFBTZMRYNESX-UHFFFAOYSA-N
MW392.04 g/mol
LogP5.20
Rot. Bonds4

About 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene

1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene (PubChem CID 114165801) has the molecular formula C14H10Br2F2O and a molecular weight of 392.04 g/mol. Its IUPAC name is 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
PubChem CID114165801
Molecular FormulaC14H10Br2F2O
Molecular Weight392.04 g/mol
Exact Mass389.91
IUPAC Name1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1COc1cccc(CBr)c1
InChIInChI=1S/C14H10Br2F2O/c15-7-9-2-1-3-10(6-9)19-8-11-13(17)5-4-12(16)14(11)18/h1-6H,7-8H2
InChIKeyZKTFBTZMRYNESX-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.04
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 106262951
1-bromo-2,4-difluoro-3-[(3-iodophenoxy)methyl]benzene
CID 106264107
1-bromo-3-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-2,4-difluorobenzene
CID 106264490
1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264502
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
1-bromo-3-[(3-chlorophenyl)methoxymethyl]-2,4-difluorobenzene
CID 114166545
2-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanol
CID 106264542
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264501

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene (CID 114165801) is 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene is Fc1ccc(Br)c(F)c1COc1cccc(CBr)c1.
What is the InChIKey of 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
The InChIKey is ZKTFBTZMRYNESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F2O/c15-7-9-2-1-3-10(6-9)19-8-11-13(17)5-4-12(16)14(11)18/h1-6H,7-8H2.
What are the key properties of 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene?
1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene has a molecular weight of 392.04 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[3-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene is sourced from PubChem (CID 114165801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).