4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile

C15H14FN3O — CID 61031110

IUPAC4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCOc2ccc(N)cc2)c(F)c1
InChIInChI=1S/C15H14FN3O/c16-14-9-11(10-17)1-6-15(14)19-7-8-20-13-4-2-12(18)3-5-13/h1-6,9,19H,7-8,18H2
InChIKeySUJZKQIKWKEUEY-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.77
Rot. Bonds5

About 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile

4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile (PubChem CID 61031110) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
PubChem CID61031110
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCOc2ccc(N)cc2)c(F)c1
InChIInChI=1S/C15H14FN3O/c16-14-9-11(10-17)1-6-15(14)19-7-8-20-13-4-2-12(18)3-5-13/h1-6,9,19H,7-8,18H2
InChIKeySUJZKQIKWKEUEY-UHFFFAOYSA-N
XLogP2.77
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile
CID 133291798
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
5-amino-2-(2-phenoxyethylamino)benzonitrile
CID 55013137
4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
CID 52702907
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
4-[2-(4-fluoroanilino)ethoxy]benzonitrile
CID 134030965
3-fluoro-4-(2-phenylsulfanylethylamino)benzonitrile
CID 54881115
4-(2-anilinoethoxy)benzonitrile
CID 134030846
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 104711772

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile (CID 61031110) is 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile is N#Cc1ccc(NCCOc2ccc(N)cc2)c(F)c1.
What is the InChIKey of 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile?
The InChIKey is SUJZKQIKWKEUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c16-14-9-11(10-17)1-6-15(14)19-7-8-20-13-4-2-12(18)3-5-13/h1-6,9,19H,7-8,18H2.
What are the key properties of 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile?
4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile has a molecular weight of 271.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 61031110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).