3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile

C11H9F3N4O — CID 13373823

IUPAC3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile
SMILESN#CCCN(N)c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)7-2-3-9-8(6-7)17-10(19-9)18(16)5-1-4-15/h2-3,6H,1,5,16H2
InChIKeyJZMQEVUEJWEIOA-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.44
Rot. Bonds3

About 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile

3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile (PubChem CID 13373823) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile
PubChem CID13373823
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile
SMILESN#CCCN(N)c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)7-2-3-9-8(6-7)17-10(19-9)18(16)5-1-4-15/h2-3,6H,1,5,16H2
InChIKeyJZMQEVUEJWEIOA-UHFFFAOYSA-N
XLogP2.44
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile?
The IUPAC name of 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile (CID 13373823) is 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile is N#CCCN(N)c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile?
The InChIKey is JZMQEVUEJWEIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c12-11(13,14)7-2-3-9-8(6-7)17-10(19-9)18(16)5-1-4-15/h2-3,6H,1,5,16H2.
What are the key properties of 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile?
3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile has a molecular weight of 270.21 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]propanenitrile is sourced from PubChem (CID 13373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).