3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile

C19H12F2N2O — CID 123333877

IUPAC3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(N)ccc2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H12F2N2O/c20-14-7-13(8-15(21)9-14)18-5-4-16(23)10-19(18)24-17-3-1-2-12(6-17)11-22/h1-10H,23H2
InChIKeyPDFRCPKLKKBUCU-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.88
Rot. Bonds3

About 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile

3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile (PubChem CID 123333877) has the molecular formula C19H12F2N2O and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
PubChem CID123333877
Molecular FormulaC19H12F2N2O
Molecular Weight322.31 g/mol
Exact Mass322.09
IUPAC Name3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(N)ccc2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H12F2N2O/c20-14-7-13(8-15(21)9-14)18-5-4-16(23)10-19(18)24-17-3-1-2-12(6-17)11-22/h1-10H,23H2
InChIKeyPDFRCPKLKKBUCU-UHFFFAOYSA-N
XLogP4.88
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.88
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-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile
CID 123782537
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
5-amino-2-(3-cyanophenoxy)benzenesulfonamide
CID 78985266
3-(3-fluorophenoxy)-4-(6-fluoro-3-pyridinyl)aniline
CID 123278979
3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile
CID 66102313
4-(3-aminophenyl)-3-phenoxyaniline
CID 68785686
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline
CID 123431016
3-[2,5-bis(4-aminophenyl)phenoxy]aniline
CID 161035484
4-(3-aminophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467623

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile?
The IUPAC name of 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile (CID 123333877) is 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile is N#Cc1cccc(Oc2cc(N)ccc2-c2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile?
The InChIKey is PDFRCPKLKKBUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O/c20-14-7-13(8-15(21)9-14)18-5-4-16(23)10-19(18)24-17-3-1-2-12(6-17)11-22/h1-10H,23H2.
What are the key properties of 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile?
3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile has a molecular weight of 322.31 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile is sourced from PubChem (CID 123333877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).