4-(3,4-diaminophenoxy)-3-fluorobenzonitrile

C13H10FN3O — CID 107670075

IUPAC4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)c(N)c2)c(F)c1
InChIInChI=1S/C13H10FN3O/c14-10-5-8(7-15)1-4-13(10)18-9-2-3-11(16)12(17)6-9/h1-6H,16-17H2
InChIKeyMMWYWKUACAPTPP-UHFFFAOYSA-N
MW243.24 g/mol
LogP2.65
Rot. Bonds2

About 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile

4-(3,4-diaminophenoxy)-3-fluorobenzonitrile (PubChem CID 107670075) has the molecular formula C13H10FN3O and a molecular weight of 243.24 g/mol. Its IUPAC name is 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
PubChem CID107670075
Molecular FormulaC13H10FN3O
Molecular Weight243.24 g/mol
Exact Mass243.08
IUPAC Name4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)c(N)c2)c(F)c1
InChIInChI=1S/C13H10FN3O/c14-10-5-8(7-15)1-4-13(10)18-9-2-3-11(16)12(17)6-9/h1-6H,16-17H2
InChIKeyMMWYWKUACAPTPP-UHFFFAOYSA-N
XLogP2.65
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid
CID 107667496
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(4-cyano-2-fluorophenoxy)benzamide
CID 43657479
4-(4-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079
4-(4-aminonaphthalen-1-yl)oxy-3-fluorobenzonitrile
CID 63691863
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-amino-3-(4-bromo-3-fluorophenoxy)benzonitrile
CID 113444333
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile
CID 107664694
4-(2-amino-5-bromo-4-fluorophenoxy)-3-fluorobenzonitrile
CID 107670129
3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile (CID 107670075) is 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(N)c(N)c2)c(F)c1.
What is the InChIKey of 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile?
The InChIKey is MMWYWKUACAPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O/c14-10-5-8(7-15)1-4-13(10)18-9-2-3-11(16)12(17)6-9/h1-6H,16-17H2.
What are the key properties of 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile?
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile has a molecular weight of 243.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diaminophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107670075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).