5-amino-2-(2,5-difluorophenoxy)benzonitrile

C13H8F2N2O — CID 55167360

IUPAC5-amino-2-(2,5-difluorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc(F)ccc1F
InChIInChI=1S/C13H8F2N2O/c14-9-1-3-11(15)13(6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyPPRFRVHIYLPZBF-UHFFFAOYSA-N
MW246.22 g/mol
LogP3.21
Rot. Bonds2

About 5-amino-2-(2,5-difluorophenoxy)benzonitrile

5-amino-2-(2,5-difluorophenoxy)benzonitrile (PubChem CID 55167360) has the molecular formula C13H8F2N2O and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-amino-2-(2,5-difluorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2,5-difluorophenoxy)benzonitrile
PubChem CID55167360
Molecular FormulaC13H8F2N2O
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-amino-2-(2,5-difluorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc(F)ccc1F
InChIInChI=1S/C13H8F2N2O/c14-9-1-3-11(15)13(6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyPPRFRVHIYLPZBF-UHFFFAOYSA-N
XLogP3.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 53.21
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

5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
2-(2,5-difluorophenoxy)-5-(trifluoromethyl)benzonitrile
CID 63269377
5-fluoro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855784
3-chloro-4-(2,5-difluorophenoxy)aniline
CID 63268649
2-(4-amino-2-fluorophenoxy)-4-chlorobenzonitrile
CID 63083303
5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
CID 61298397
5-amino-2-(2-tert-butylphenoxy)benzonitrile
CID 61295995
5-amino-2-(2-ethylphenoxy)benzonitrile
CID 61295805
2-(2-amino-6-fluorophenoxy)-5-fluorobenzonitrile
CID 113458317
5-chloro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855399
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639
4-amino-2-fluorobenzonitrile;dihydrofluoride
CID 146317579

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,5-difluorophenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(2,5-difluorophenoxy)benzonitrile (CID 55167360) is 5-amino-2-(2,5-difluorophenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(2,5-difluorophenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(2,5-difluorophenoxy)benzonitrile is N#Cc1cc(N)ccc1Oc1cc(F)ccc1F.
What is the InChIKey of 5-amino-2-(2,5-difluorophenoxy)benzonitrile?
The InChIKey is PPRFRVHIYLPZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O/c14-9-1-3-11(15)13(6-9)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2.
What are the key properties of 5-amino-2-(2,5-difluorophenoxy)benzonitrile?
5-amino-2-(2,5-difluorophenoxy)benzonitrile has a molecular weight of 246.22 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,5-difluorophenoxy)benzonitrile is sourced from PubChem (CID 55167360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).