1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene

C8H5Br2F3O — CID 118141950

IUPAC1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene
SMILESFc1c(Br)ccc(OC(F)F)c1CBr
InChIInChI=1S/C8H5Br2F3O/c9-3-4-6(14-8(12)13)2-1-5(10)7(4)11/h1-2,8H,3H2
InChIKeyNKQXEIVHIGNSMB-UHFFFAOYSA-N
MW333.93 g/mol
LogP4.08
Rot. Bonds3

About 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene

1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene (PubChem CID 118141950) has the molecular formula C8H5Br2F3O and a molecular weight of 333.93 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene
PubChem CID118141950
Molecular FormulaC8H5Br2F3O
Molecular Weight333.93 g/mol
Exact Mass331.87
IUPAC Name1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene
SMILESFc1c(Br)ccc(OC(F)F)c1CBr
InChIInChI=1S/C8H5Br2F3O/c9-3-4-6(14-8(12)13)2-1-5(10)7(4)11/h1-2,8H,3H2
InChIKeyNKQXEIVHIGNSMB-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 54.08
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

[3-bromo-6-(difluoromethoxy)-2-fluorophenyl]methanol
CID 118141988
methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019
4-bromo-2-(difluoromethoxy)-3-fluorophenol
CID 118834241
1-bromo-2-(difluoromethoxy)-4-fluorobenzene
CID 45158711
1-(difluoromethoxy)-2-ethyl-3,4-difluorobenzene
CID 131093585
[6-(difluoromethoxy)-2,3-difluorophenyl]methanamine
CID 130837574
1,3-dibromo-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 119024321
1,2-dibromo-4-(difluoromethoxy)-3-methylbenzene
CID 118820826
1-bromo-3-[2-(difluoromethoxy)phenyl]-2-fluorobenzene
CID 175713970
1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
CID 138986532
methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
CID 171012622
1,2-dibromo-4-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 118837715

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene?
The IUPAC name of 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene (CID 118141950) is 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene?
The canonical SMILES for 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene is Fc1c(Br)ccc(OC(F)F)c1CBr.
What is the InChIKey of 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene?
The InChIKey is NKQXEIVHIGNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2F3O/c9-3-4-6(14-8(12)13)2-1-5(10)7(4)11/h1-2,8H,3H2.
What are the key properties of 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene?
1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene has a molecular weight of 333.93 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(bromomethyl)-4-(difluoromethoxy)-2-fluorobenzene is sourced from PubChem (CID 118141950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).