3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile

C13H11F2N3O — CID 107038245

IUPAC3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
SMILESCc1cc(CNCc2c(F)cc(C#N)cc2F)on1
InChIInChI=1S/C13H11F2N3O/c1-8-2-10(19-18-8)6-17-7-11-12(14)3-9(5-16)4-13(11)15/h2-4,17H,6-7H2,1H3
InChIKeyPLTJMOMXPGUODY-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.42
Rot. Bonds4

About 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile

3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile (PubChem CID 107038245) has the molecular formula C13H11F2N3O and a molecular weight of 263.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
PubChem CID107038245
Molecular FormulaC13H11F2N3O
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
SMILESCc1cc(CNCc2c(F)cc(C#N)cc2F)on1
InChIInChI=1S/C13H11F2N3O/c1-8-2-10(19-18-8)6-17-7-11-12(14)3-9(5-16)4-13(11)15/h2-4,17H,6-7H2,1H3
InChIKeyPLTJMOMXPGUODY-UHFFFAOYSA-N
XLogP2.42
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile (CID 107038245) is 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile is Cc1cc(CNCc2c(F)cc(C#N)cc2F)on1.
What is the InChIKey of 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
The InChIKey is PLTJMOMXPGUODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O/c1-8-2-10(19-18-8)6-17-7-11-12(14)3-9(5-16)4-13(11)15/h2-4,17H,6-7H2,1H3.
What are the key properties of 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile has a molecular weight of 263.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107038245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).