4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile

C13H7F3N2O — CID 81294672

IUPAC4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Oc2cc(F)ccc2N)c(F)c1
InChIInChI=1S/C13H7F3N2O/c14-8-1-2-11(18)12(5-8)19-13-9(15)3-7(6-17)4-10(13)16/h1-5H,18H2
InChIKeyMLJKZPFSJPSSRG-UHFFFAOYSA-N
MW264.21 g/mol
LogP3.35
Rot. Bonds2

About 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile

4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile (PubChem CID 81294672) has the molecular formula C13H7F3N2O and a molecular weight of 264.21 g/mol. Its IUPAC name is 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile
PubChem CID81294672
Molecular FormulaC13H7F3N2O
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Oc2cc(F)ccc2N)c(F)c1
InChIInChI=1S/C13H7F3N2O/c14-8-1-2-11(18)12(5-8)19-13-9(15)3-7(6-17)4-10(13)16/h1-5H,18H2
InChIKeyMLJKZPFSJPSSRG-UHFFFAOYSA-N
XLogP3.35
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 53.35
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

4-(2,3-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283926
4-(4-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079
4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile
CID 103011501
4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile
CID 104712633
3,5-difluoro-4-(2-fluoro-5-methylphenoxy)benzonitrile
CID 81283852
4-(2-ethylphenoxy)-3,5-difluorobenzonitrile
CID 81282911
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851
2-(2,6-dimethoxyphenoxy)-4-fluoroaniline
CID 62376643
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 81283347
4-(2-amino-5-fluorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43363934
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-(4-aminonaphthalen-1-yl)oxy-3-fluorobenzonitrile
CID 63691863

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile (CID 81294672) is 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Oc2cc(F)ccc2N)c(F)c1.
What is the InChIKey of 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile?
The InChIKey is MLJKZPFSJPSSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O/c14-8-1-2-11(18)12(5-8)19-13-9(15)3-7(6-17)4-10(13)16/h1-5H,18H2.
What are the key properties of 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile?
4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile has a molecular weight of 264.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81294672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).