4-fluoro-2-(oxan-4-ylamino)benzonitrile

C12H13FN2O — CID 25051243

IUPAC4-fluoro-2-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1ccc(F)cc1NC1CCOCC1
InChIInChI=1S/C12H13FN2O/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2
InChIKeyWFGNNRHDNFLCIG-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.29
Rot. Bonds2

About 4-fluoro-2-(oxan-4-ylamino)benzonitrile

4-fluoro-2-(oxan-4-ylamino)benzonitrile (PubChem CID 25051243) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-fluoro-2-(oxan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(oxan-4-ylamino)benzonitrile
PubChem CID25051243
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name4-fluoro-2-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1ccc(F)cc1NC1CCOCC1
InChIInChI=1S/C12H13FN2O/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2
InChIKeyWFGNNRHDNFLCIG-UHFFFAOYSA-N
XLogP2.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(oxan-4-ylamino)benzonitrile?
The IUPAC name of 4-fluoro-2-(oxan-4-ylamino)benzonitrile (CID 25051243) is 4-fluoro-2-(oxan-4-ylamino)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(oxan-4-ylamino)benzonitrile?
The canonical SMILES for 4-fluoro-2-(oxan-4-ylamino)benzonitrile is N#Cc1ccc(F)cc1NC1CCOCC1.
What is the InChIKey of 4-fluoro-2-(oxan-4-ylamino)benzonitrile?
The InChIKey is WFGNNRHDNFLCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2.
What are the key properties of 4-fluoro-2-(oxan-4-ylamino)benzonitrile?
4-fluoro-2-(oxan-4-ylamino)benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 25051243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).