4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile

C17H11F2N3O — CID 25023328

IUPAC4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1
InChIInChI=1S/C17H11F2N3O/c18-15-2-1-3-16(19)14(15)8-13-10-21-17(23-13)22-12-6-4-11(9-20)5-7-12/h1-7,10H,8H2,(H,21,22)
InChIKeyROEXQHIMEUXNCA-UHFFFAOYSA-N
MW311.29 g/mol
LogP4.16
Rot. Bonds4

About 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile

4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile (PubChem CID 25023328) has the molecular formula C17H11F2N3O and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
PubChem CID25023328
Molecular FormulaC17H11F2N3O
Molecular Weight311.29 g/mol
Exact Mass311.09
IUPAC Name4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1
InChIInChI=1S/C17H11F2N3O/c18-15-2-1-3-16(19)14(15)8-13-10-21-17(23-13)22-12-6-4-11(9-20)5-7-12/h1-7,10H,8H2,(H,21,22)
InChIKeyROEXQHIMEUXNCA-UHFFFAOYSA-N
XLogP4.16
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile (CID 25023328) is 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1.
What is the InChIKey of 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
The InChIKey is ROEXQHIMEUXNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O/c18-15-2-1-3-16(19)14(15)8-13-10-21-17(23-13)22-12-6-4-11(9-20)5-7-12/h1-7,10H,8H2,(H,21,22).
What are the key properties of 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile has a molecular weight of 311.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 25023328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).