5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C13H4BrF7O — CID 21049705

IUPAC5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F
InChIInChI=1S/C13H4BrF7O/c14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6/h1-4H
InChIKeySHRYZLBRADLPQN-UHFFFAOYSA-N
MW389.06 g/mol
LogP5.27
Rot. Bonds3

About 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 21049705) has the molecular formula C13H4BrF7O and a molecular weight of 389.06 g/mol. Its IUPAC name is 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
PubChem CID21049705
Molecular FormulaC13H4BrF7O
Molecular Weight389.06 g/mol
Exact Mass387.93
IUPAC Name5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F
InChIInChI=1S/C13H4BrF7O/c14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6/h1-4H
InChIKeySHRYZLBRADLPQN-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.06
LogP ≤ 55.27
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 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The IUPAC name of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 21049705) is 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is Fc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F.
What is the InChIKey of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The InChIKey is SHRYZLBRADLPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrF7O/c14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6/h1-4H.
What are the key properties of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 389.06 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 21049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).