1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene

C13H5BrF6O — CID 118592689

IUPAC1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene
SMILESFc1ccc(OC(F)(F)c2ccc(Br)c(F)c2F)cc1F
InChIInChI=1S/C13H5BrF6O/c14-8-3-2-7(11(17)12(8)18)13(19,20)21-6-1-4-9(15)10(16)5-6/h1-5H
InChIKeyOEGLUKSXXNZLLP-UHFFFAOYSA-N
MW371.07 g/mol
LogP5.13
Rot. Bonds3

About 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene

1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene (PubChem CID 118592689) has the molecular formula C13H5BrF6O and a molecular weight of 371.07 g/mol. Its IUPAC name is 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene
PubChem CID118592689
Molecular FormulaC13H5BrF6O
Molecular Weight371.07 g/mol
Exact Mass369.94
IUPAC Name1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene
SMILESFc1ccc(OC(F)(F)c2ccc(Br)c(F)c2F)cc1F
InChIInChI=1S/C13H5BrF6O/c14-8-3-2-7(11(17)12(8)18)13(19,20)21-6-1-4-9(15)10(16)5-6/h1-5H
InChIKeyOEGLUKSXXNZLLP-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.07
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene?
The IUPAC name of 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene (CID 118592689) is 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene is Fc1ccc(OC(F)(F)c2ccc(Br)c(F)c2F)cc1F.
What is the InChIKey of 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene?
The InChIKey is OEGLUKSXXNZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF6O/c14-8-3-2-7(11(17)12(8)18)13(19,20)21-6-1-4-9(15)10(16)5-6/h1-5H.
What are the key properties of 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene?
1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene has a molecular weight of 371.07 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene is sourced from PubChem (CID 118592689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).