3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile

C13H8FIN2O — CID 66102313

IUPAC3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cc(F)c(I)cc2N)c1
InChIInChI=1S/C13H8FIN2O/c14-10-5-13(12(17)6-11(10)15)18-9-3-1-2-8(4-9)7-16/h1-6H,17H2
InChIKeyQRHSSPPZWOTKJC-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.68
Rot. Bonds2

About 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile

3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile (PubChem CID 66102313) has the molecular formula C13H8FIN2O and a molecular weight of 354.12 g/mol. Its IUPAC name is 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile
PubChem CID66102313
Molecular FormulaC13H8FIN2O
Molecular Weight354.12 g/mol
Exact Mass353.97
IUPAC Name3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cc(F)c(I)cc2N)c1
InChIInChI=1S/C13H8FIN2O/c14-10-5-13(12(17)6-11(10)15)18-9-3-1-2-8(4-9)7-16/h1-6H,17H2
InChIKeyQRHSSPPZWOTKJC-UHFFFAOYSA-N
XLogP3.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-iodo-2-(3-methylphenoxy)aniline
CID 66100148
4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline
CID 66100551
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
CID 123333877
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441
3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372254
3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile
CID 43449983
3-(2,5-dichlorophenoxy)benzonitrile
CID 86153533
4-fluoro-5-iodo-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 66102111
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-(5-amino-7-fluoroquinolin-8-yl)oxybenzonitrile
CID 83165691

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile?
The IUPAC name of 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile (CID 66102313) is 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile.
What is the SMILES notation for 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile?
The canonical SMILES for 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile is N#Cc1cccc(Oc2cc(F)c(I)cc2N)c1.
What is the InChIKey of 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile?
The InChIKey is QRHSSPPZWOTKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FIN2O/c14-10-5-13(12(17)6-11(10)15)18-9-3-1-2-8(4-9)7-16/h1-6H,17H2.
What are the key properties of 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile?
3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile has a molecular weight of 354.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-fluoro-4-iodophenoxy)benzonitrile is sourced from PubChem (CID 66102313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).