1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene

C8H5BrF4O — CID 138986532

IUPAC1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
SMILESFc1c(Br)ccc(OCC(F)F)c1F
InChIInChI=1S/C8H5BrF4O/c9-4-1-2-5(8(13)7(4)12)14-3-6(10)11/h1-2,6H,3H2
InChIKeyDNVFVMYHLWCWPS-UHFFFAOYSA-N
MW273.02 g/mol
LogP3.37
Rot. Bonds3

About 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene

1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene (PubChem CID 138986532) has the molecular formula C8H5BrF4O and a molecular weight of 273.02 g/mol. Its IUPAC name is 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
PubChem CID138986532
Molecular FormulaC8H5BrF4O
Molecular Weight273.02 g/mol
Exact Mass271.95
IUPAC Name1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
SMILESFc1c(Br)ccc(OCC(F)F)c1F
InChIInChI=1S/C8H5BrF4O/c9-4-1-2-5(8(13)7(4)12)14-3-6(10)11/h1-2,6H,3H2
InChIKeyDNVFVMYHLWCWPS-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.02
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
[2-bromo-4-(2,2-difluoroethoxy)-3-fluorophenyl]methanamine
CID 107532733
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
1-bromo-3-[2-(2,2-difluoroethoxy)ethoxy]-2-fluorobenzene
CID 167882295
1-(2,2-difluoroethoxy)-2-fluoro-3-methylbenzene
CID 104853711
methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
CID 171369237
1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
CID 125116613
2-bromo-4-(2,2-difluoroethoxy)-1-fluorobenzene
CID 83231769
5-bromo-2-(2,2-difluoroethoxy)-4-fluoroaniline
CID 82004312
2-(bromomethyl)-1-(2,2-difluoroethoxy)-4-fluorobenzene
CID 107699186
1-(2,2-difluoroethoxy)-2-fluorobenzene
CID 64766194
2,3-difluoro-4-(2-fluorobutoxy)phenol
CID 148965171

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene?
The IUPAC name of 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene (CID 138986532) is 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene.
What is the SMILES notation for 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene?
The canonical SMILES for 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene is Fc1c(Br)ccc(OCC(F)F)c1F.
What is the InChIKey of 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene?
The InChIKey is DNVFVMYHLWCWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4O/c9-4-1-2-5(8(13)7(4)12)14-3-6(10)11/h1-2,6H,3H2.
What are the key properties of 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene?
1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene has a molecular weight of 273.02 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene is sourced from PubChem (CID 138986532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).