5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile

C13H8BrFN2O — CID 114671689

IUPAC5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrFN2O/c14-9-1-3-11(15)13(6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyYGYVSOSXJFGJBU-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.83
Rot. Bonds2

About 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile

5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile (PubChem CID 114671689) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
PubChem CID114671689
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrFN2O/c14-9-1-3-11(15)13(6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyYGYVSOSXJFGJBU-UHFFFAOYSA-N
XLogP3.83
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2,5-difluorophenoxy)benzonitrile
CID 55167360
4-(5-bromo-2-fluorophenoxy)-3-fluoroaniline
CID 114671642
2-(5-bromo-2-fluorophenoxy)-5-(trifluoromethyl)benzonitrile
CID 114672339
2-(5-bromo-2-fluorophenoxy)-5-formylbenzonitrile
CID 114063362
5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
CID 61298397
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
2-(4-amino-2-fluorophenoxy)-4-chlorobenzonitrile
CID 63083303
5-amino-2-(5-bromo-2-fluorophenoxy)benzenesulfonamide
CID 114671687
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
5-chloro-2-(2,4-dibromophenoxy)benzonitrile
CID 64719976
2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile
CID 107098218

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile (CID 114671689) is 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile is N#Cc1cc(N)ccc1Oc1cc(Br)ccc1F.
What is the InChIKey of 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile?
The InChIKey is YGYVSOSXJFGJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-9-1-3-11(15)13(6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2.
What are the key properties of 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile?
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile has a molecular weight of 307.12 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile is sourced from PubChem (CID 114671689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).