2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide

C11H10F3N3OS — CID 103371399

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CSc1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)6(9(15)16)5-19-10-17-7-3-1-2-4-8(7)18-10/h1-4,6H,5H2,(H3,15,16)
InChIKeyJHCQJIZTNVJQHH-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.03
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide (PubChem CID 103371399) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
PubChem CID103371399
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CSc1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)6(9(15)16)5-19-10-17-7-3-1-2-4-8(7)18-10/h1-4,6H,5H2,(H3,15,16)
InChIKeyJHCQJIZTNVJQHH-UHFFFAOYSA-N
XLogP3.03
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide (CID 103371399) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CSc1nc2ccccc2o1)C(F)(F)F.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide?
The InChIKey is JHCQJIZTNVJQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c12-11(13,14)6(9(15)16)5-19-10-17-7-3-1-2-4-8(7)18-10/h1-4,6H,5H2,(H3,15,16).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide has a molecular weight of 289.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103371399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).