4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile

C13H7BrClFN2O — CID 107537476

IUPAC4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)cc2Cl)c(F)c1Br
InChIInChI=1S/C13H7BrClFN2O/c14-12-7(6-17)1-3-11(13(12)16)19-10-4-2-8(18)5-9(10)15/h1-5H,18H2
InChIKeyXYONTAKGMXIDJA-UHFFFAOYSA-N
MW341.57 g/mol
LogP4.49
Rot. Bonds2

About 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile

4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile (PubChem CID 107537476) has the molecular formula C13H7BrClFN2O and a molecular weight of 341.57 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
PubChem CID107537476
Molecular FormulaC13H7BrClFN2O
Molecular Weight341.57 g/mol
Exact Mass339.94
IUPAC Name4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)cc2Cl)c(F)c1Br
InChIInChI=1S/C13H7BrClFN2O/c14-12-7(6-17)1-3-11(13(12)16)19-10-4-2-8(18)5-9(10)15/h1-5H,18H2
InChIKeyXYONTAKGMXIDJA-UHFFFAOYSA-N
XLogP4.49
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.57
LogP ≤ 54.49
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

2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
CID 107657981
2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 107534388
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
2-(4-amino-2-fluorophenoxy)-4-chlorobenzonitrile
CID 63083303
5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
CID 61298397
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 107534253
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile
CID 103566323
3-chloro-4-(2,5-difluorophenoxy)aniline
CID 63268649

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile (CID 107537476) is 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(N)cc2Cl)c(F)c1Br.
What is the InChIKey of 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile?
The InChIKey is XYONTAKGMXIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2O/c14-12-7(6-17)1-3-11(13(12)16)19-10-4-2-8(18)5-9(10)15/h1-5H,18H2.
What are the key properties of 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile?
4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile has a molecular weight of 341.57 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107537476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).