2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile

C14H10F2N2O — CID 107931379

IUPAC2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile
SMILESCc1ccc(Oc2cc(F)c(N)cc2F)c(C#N)c1
InChIInChI=1S/C14H10F2N2O/c1-8-2-3-13(9(4-8)7-17)19-14-6-10(15)12(18)5-11(14)16/h2-6H,18H2,1H3
InChIKeyDTOHJAHNAZAZKC-UHFFFAOYSA-N
MW260.24 g/mol
LogP3.52
Rot. Bonds2

About 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile

2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile (PubChem CID 107931379) has the molecular formula C14H10F2N2O and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile
PubChem CID107931379
Molecular FormulaC14H10F2N2O
Molecular Weight260.24 g/mol
Exact Mass260.08
IUPAC Name2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile
SMILESCc1ccc(Oc2cc(F)c(N)cc2F)c(C#N)c1
InChIInChI=1S/C14H10F2N2O/c1-8-2-3-13(9(4-8)7-17)19-14-6-10(15)12(18)5-11(14)16/h2-6H,18H2,1H3
InChIKeyDTOHJAHNAZAZKC-UHFFFAOYSA-N
XLogP3.52
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 53.52
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-chloro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855399
5-fluoro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855784
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
2-(2,4-difluorophenoxy)-4-methylbenzonitrile
CID 62303313
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
2-(2-chloro-4-methylphenoxy)-5-fluorobenzonitrile
CID 55232518
2-(2-amino-5-methylphenoxy)benzonitrile
CID 43363961
5-methyl-2-[2-(trifluoromethyl)phenoxy]benzonitrile
CID 107928062

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile?
The IUPAC name of 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile (CID 107931379) is 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile?
The canonical SMILES for 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile is Cc1ccc(Oc2cc(F)c(N)cc2F)c(C#N)c1.
What is the InChIKey of 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile?
The InChIKey is DTOHJAHNAZAZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O/c1-8-2-3-13(9(4-8)7-17)19-14-6-10(15)12(18)5-11(14)16/h2-6H,18H2,1H3.
What are the key properties of 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile?
2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile has a molecular weight of 260.24 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile is sourced from PubChem (CID 107931379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).