4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile

C13H7BrF2N2O — CID 107670129

IUPAC4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(Br)c(F)cc2N)c(F)c1
InChIInChI=1S/C13H7BrF2N2O/c14-8-4-13(11(18)5-9(8)15)19-12-2-1-7(6-17)3-10(12)16/h1-5H,18H2
InChIKeyFHKVMLRIMVGZDK-UHFFFAOYSA-N
MW325.11 g/mol
LogP3.97
Rot. Bonds2

About 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile

4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile (PubChem CID 107670129) has the molecular formula C13H7BrF2N2O and a molecular weight of 325.11 g/mol. Its IUPAC name is 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
PubChem CID107670129
Molecular FormulaC13H7BrF2N2O
Molecular Weight325.11 g/mol
Exact Mass323.97
IUPAC Name4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(Br)c(F)cc2N)c(F)c1
InChIInChI=1S/C13H7BrF2N2O/c14-8-4-13(11(18)5-9(8)15)19-12-2-1-7(6-17)3-10(12)16/h1-5H,18H2
InChIKeyFHKVMLRIMVGZDK-UHFFFAOYSA-N
XLogP3.97
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 53.97
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

3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
4-(4-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079
5-bromo-2-(2,4-difluorophenoxy)-4-fluoroaniline
CID 66110764
4-(4-aminonaphthalen-1-yl)oxy-3-fluorobenzonitrile
CID 63691863
4-bromo-2-(2-bromo-4-fluorophenoxy)-5-fluoroaniline
CID 116736386
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
CID 107098253
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-amino-3-(4-bromo-3-fluorophenoxy)benzonitrile
CID 113444333
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile (CID 107670129) is 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2cc(Br)c(F)cc2N)c(F)c1.
What is the InChIKey of 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile?
The InChIKey is FHKVMLRIMVGZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O/c14-8-4-13(11(18)5-9(8)15)19-12-2-1-7(6-17)3-10(12)16/h1-5H,18H2.
What are the key properties of 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile?
4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile has a molecular weight of 325.11 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107670129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).