1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene

C14H10BrClF2O — CID 105404283

IUPAC1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(COc2ccc(Br)cc2CCl)c1
InChIInChI=1S/C14H10BrClF2O/c15-11-1-2-14(10(5-11)7-16)19-8-9-3-12(17)6-13(18)4-9/h1-6H,7-8H2
InChIKeyKUJOPYKXKJMDSA-UHFFFAOYSA-N
MW347.59 g/mol
LogP5.05
Rot. Bonds4

About 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene

1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene (PubChem CID 105404283) has the molecular formula C14H10BrClF2O and a molecular weight of 347.59 g/mol. Its IUPAC name is 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
PubChem CID105404283
Molecular FormulaC14H10BrClF2O
Molecular Weight347.59 g/mol
Exact Mass345.96
IUPAC Name1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(COc2ccc(Br)cc2CCl)c1
InChIInChI=1S/C14H10BrClF2O/c15-11-1-2-14(10(5-11)7-16)19-8-9-3-12(17)6-13(18)4-9/h1-6H,7-8H2
InChIKeyKUJOPYKXKJMDSA-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.05
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

1-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-3,5-difluorobenzene
CID 107698765
2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
[5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]methanol
CID 79705698
4-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]benzene
CID 28981507
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
CID 63534490
1-[4-bromo-2-(chloromethyl)phenoxy]-2,4-difluorobenzene
CID 114061643
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
4-bromo-2-(chloromethyl)-1-(phenylmethoxymethoxy)benzene
CID 102939906
4-bromo-2-(chloromethyl)-1-[(2-methoxyphenyl)methoxy]benzene
CID 55225136
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
1-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 60908427

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene?
The IUPAC name of 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene (CID 105404283) is 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene is Fc1cc(F)cc(COc2ccc(Br)cc2CCl)c1.
What is the InChIKey of 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene?
The InChIKey is KUJOPYKXKJMDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2O/c15-11-1-2-14(10(5-11)7-16)19-8-9-3-12(17)6-13(18)4-9/h1-6H,7-8H2.
What are the key properties of 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene?
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene has a molecular weight of 347.59 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene is sourced from PubChem (CID 105404283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).