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

C13H8FN3O3 — CID 107670147

IUPAC4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2N)c(F)c1
InChIInChI=1S/C13H8FN3O3/c14-10-5-8(7-15)1-3-12(10)20-13-4-2-9(17(18)19)6-11(13)16/h1-6H,16H2
InChIKeyRGALFQIAQSFHJZ-UHFFFAOYSA-N
MW273.22 g/mol
LogP2.98
Rot. Bonds3

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

4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile (PubChem CID 107670147) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
PubChem CID107670147
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2N)c(F)c1
InChIInChI=1S/C13H8FN3O3/c14-10-5-8(7-15)1-3-12(10)20-13-4-2-9(17(18)19)6-11(13)16/h1-6H,16H2
InChIKeyRGALFQIAQSFHJZ-UHFFFAOYSA-N
XLogP2.98
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
CID 107668142
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305
3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
CID 107670129
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
4-(4-aminonaphthalen-1-yl)oxy-3-fluorobenzonitrile
CID 63691863

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile (CID 107670147) is 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2N)c(F)c1.
What is the InChIKey of 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile?
The InChIKey is RGALFQIAQSFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c14-10-5-8(7-15)1-3-12(10)20-13-4-2-9(17(18)19)6-11(13)16/h1-6H,16H2.
What are the key properties of 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile?
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile has a molecular weight of 273.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107670147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).