4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile

C13H8ClFN2O — CID 104712633

IUPAC4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(N)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H8ClFN2O/c14-10-6-9(15)2-4-12(10)18-13-5-8(7-16)1-3-11(13)17/h1-6H,17H2
InChIKeySAGKDETYFFGZAI-UHFFFAOYSA-N
MW262.67 g/mol
LogP3.73
Rot. Bonds2

About 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile

4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile (PubChem CID 104712633) has the molecular formula C13H8ClFN2O and a molecular weight of 262.67 g/mol. Its IUPAC name is 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile
PubChem CID104712633
Molecular FormulaC13H8ClFN2O
Molecular Weight262.67 g/mol
Exact Mass262.03
IUPAC Name4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(N)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H8ClFN2O/c14-10-6-9(15)2-4-12(10)18-13-5-8(7-16)1-3-11(13)17/h1-6H,17H2
InChIKeySAGKDETYFFGZAI-UHFFFAOYSA-N
XLogP3.73
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 53.73
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-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
5-chloro-2-(2-chloro-4-fluorophenoxy)-4-fluoroaniline
CID 66077320
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
4-amino-3-(2-methoxyphenoxy)benzonitrile
CID 113444296
4-(2-amino-5-fluorophenoxy)-3,5-difluorobenzonitrile
CID 81294672
(2-amino-5-cyanophenyl) hypofluorite
CID 142393314
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
CID 55180064

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile?
The IUPAC name of 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile (CID 104712633) is 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile.
What is the SMILES notation for 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile?
The canonical SMILES for 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile is N#Cc1ccc(N)c(Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile?
The InChIKey is SAGKDETYFFGZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O/c14-10-6-9(15)2-4-12(10)18-13-5-8(7-16)1-3-11(13)17/h1-6H,17H2.
What are the key properties of 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile?
4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile has a molecular weight of 262.67 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile is sourced from PubChem (CID 104712633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).