4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile

C13H8BrFN2O — CID 65430175

IUPAC4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2N)c(F)c1
InChIInChI=1S/C13H8BrFN2O/c14-9-2-4-13(11(17)6-9)18-12-3-1-8(7-16)5-10(12)15/h1-6H,17H2
InChIKeyAIIGMEPJPVRBNA-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.83
Rot. Bonds2

About 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile

4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile (PubChem CID 65430175) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile
PubChem CID65430175
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2N)c(F)c1
InChIInChI=1S/C13H8BrFN2O/c14-9-2-4-13(11(17)6-9)18-12-3-1-8(7-16)5-10(12)15/h1-6H,17H2
InChIKeyAIIGMEPJPVRBNA-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile (CID 65430175) is 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(Br)cc2N)c(F)c1.
What is the InChIKey of 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile?
The InChIKey is AIIGMEPJPVRBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-9-2-4-13(11(17)6-9)18-12-3-1-8(7-16)5-10(12)15/h1-6H,17H2.
What are the key properties of 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile?
4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile 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 4-(2-amino-4-bromophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 65430175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).