4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile

C13H5BrF3NO — CID 107098253

IUPAC4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(Br)cc(F)c2F)c(F)c1
InChIInChI=1S/C13H5BrF3NO/c14-8-4-10(16)13(17)12(5-8)19-11-2-1-7(6-18)3-9(11)15/h1-5H
InChIKeyIGYMHGITUZHOFP-UHFFFAOYSA-N
MW328.09 g/mol
LogP4.53
Rot. Bonds2

About 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile

4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile (PubChem CID 107098253) has the molecular formula C13H5BrF3NO and a molecular weight of 328.09 g/mol. Its IUPAC name is 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
PubChem CID107098253
Molecular FormulaC13H5BrF3NO
Molecular Weight328.09 g/mol
Exact Mass326.95
IUPAC Name4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(Br)cc(F)c2F)c(F)c1
InChIInChI=1S/C13H5BrF3NO/c14-8-4-10(16)13(17)12(5-8)19-11-2-1-7(6-18)3-9(11)15/h1-5H
InChIKeyIGYMHGITUZHOFP-UHFFFAOYSA-N
XLogP4.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.09
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 107100113
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
CID 55180064
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile
CID 107098218
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
CID 107098307
4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 28876598
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
CID 107670129
2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine
CID 107102021
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile (CID 107098253) is 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2cc(Br)cc(F)c2F)c(F)c1.
What is the InChIKey of 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile?
The InChIKey is IGYMHGITUZHOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF3NO/c14-8-4-10(16)13(17)12(5-8)19-11-2-1-7(6-18)3-9(11)15/h1-5H.
What are the key properties of 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile?
4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile has a molecular weight of 328.09 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107098253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).