3-fluoro-4-(morpholin-4-ylamino)benzonitrile

C11H12FN3O — CID 83016859

IUPAC3-fluoro-4-(morpholin-4-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCOCC2)c(F)c1
InChIInChI=1S/C11H12FN3O/c12-10-7-9(8-13)1-2-11(10)14-15-3-5-16-6-4-15/h1-2,7,14H,3-6H2
InChIKeyXESGFXWTTZESIL-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.36
Rot. Bonds2

About 3-fluoro-4-(morpholin-4-ylamino)benzonitrile

3-fluoro-4-(morpholin-4-ylamino)benzonitrile (PubChem CID 83016859) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-fluoro-4-(morpholin-4-ylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(morpholin-4-ylamino)benzonitrile
PubChem CID83016859
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name3-fluoro-4-(morpholin-4-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCOCC2)c(F)c1
InChIInChI=1S/C11H12FN3O/c12-10-7-9(8-13)1-2-11(10)14-15-3-5-16-6-4-15/h1-2,7,14H,3-6H2
InChIKeyXESGFXWTTZESIL-UHFFFAOYSA-N
XLogP1.36
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(morpholin-4-ylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-(morpholin-4-ylamino)benzonitrile (CID 83016859) is 3-fluoro-4-(morpholin-4-ylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(morpholin-4-ylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-(morpholin-4-ylamino)benzonitrile is N#Cc1ccc(NN2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(morpholin-4-ylamino)benzonitrile?
The InChIKey is XESGFXWTTZESIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-10-7-9(8-13)1-2-11(10)14-15-3-5-16-6-4-15/h1-2,7,14H,3-6H2.
What are the key properties of 3-fluoro-4-(morpholin-4-ylamino)benzonitrile?
3-fluoro-4-(morpholin-4-ylamino)benzonitrile has a molecular weight of 221.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(morpholin-4-ylamino)benzonitrile is sourced from PubChem (CID 83016859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).