2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile

C12H8F3N3O — CID 112556069

IUPAC2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1cnco1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)9-1-2-11(8(3-9)4-16)18-6-10-5-17-7-19-10/h1-3,5,7,18H,6H2
InChIKeyLTGHSMFXGDAAFM-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.18
Rot. Bonds3

About 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile

2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 112556069) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID112556069
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1cnco1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)9-1-2-11(8(3-9)4-16)18-6-10-5-17-7-19-10/h1-3,5,7,18H,6H2
InChIKeyLTGHSMFXGDAAFM-UHFFFAOYSA-N
XLogP3.18
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile (CID 112556069) is 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCc1cnco1.
What is the InChIKey of 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is LTGHSMFXGDAAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)9-1-2-11(8(3-9)4-16)18-6-10-5-17-7-19-10/h1-3,5,7,18H,6H2.
What are the key properties of 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 112556069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).