4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile

C13H9ClFN3O — CID 103553641

IUPAC4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2c(N)cc(N)c(Cl)c2F)cc1
InChIInChI=1S/C13H9ClFN3O/c14-11-9(17)5-10(18)13(12(11)15)19-8-3-1-7(6-16)2-4-8/h1-5H,17-18H2
InChIKeyYNWVAXFKQAKGNK-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.31
Rot. Bonds2

About 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile

4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile (PubChem CID 103553641) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile
PubChem CID103553641
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2c(N)cc(N)c(Cl)c2F)cc1
InChIInChI=1S/C13H9ClFN3O/c14-11-9(17)5-10(18)13(12(11)15)19-8-3-1-7(6-16)2-4-8/h1-5H,17-18H2
InChIKeyYNWVAXFKQAKGNK-UHFFFAOYSA-N
XLogP3.31
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenoxy)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553635
4-chloro-5-fluoro-6-(4-propan-2-ylphenoxy)benzene-1,3-diamine
CID 103553624
2-[4-(4,6-diamino-3-chloro-2-fluorophenoxy)phenyl]ethanol
CID 107708483
4-[6-(4-cyanophenoxy)-1,3,4,5,7,8-hexafluoronaphthalen-2-yl]oxybenzonitrile
CID 175999058
4-(4-amino-2-fluoro-5-methylphenoxy)benzonitrile
CID 114417635
4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334432
4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
CID 21178522
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-(2-bromo-4-methylphenoxy)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553690
4-(3-fluoro-4-methylphenoxy)benzonitrile
CID 107169205
4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile
CID 103518678
4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
CID 90871272

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile?
The IUPAC name of 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile (CID 103553641) is 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile.
What is the SMILES notation for 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile?
The canonical SMILES for 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile is N#Cc1ccc(Oc2c(N)cc(N)c(Cl)c2F)cc1.
What is the InChIKey of 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile?
The InChIKey is YNWVAXFKQAKGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c14-11-9(17)5-10(18)13(12(11)15)19-8-3-1-7(6-16)2-4-8/h1-5H,17-18H2.
What are the key properties of 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile?
4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile has a molecular weight of 277.69 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diamino-3-chloro-2-fluorophenoxy)benzonitrile is sourced from PubChem (CID 103553641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).