2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine

C9H8F2N2O2S — CID 61367140

IUPAC2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)CC(F)F)nc2c1
InChIInChI=1S/C9H8F2N2O2S/c10-8(11)4-16(14)9-13-6-3-5(12)1-2-7(6)15-9/h1-3,8H,4,12H2
InChIKeyUIZAWSZBXFNKLZ-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.78
Rot. Bonds3

About 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine

2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine (PubChem CID 61367140) has the molecular formula C9H8F2N2O2S and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
PubChem CID61367140
Molecular FormulaC9H8F2N2O2S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)CC(F)F)nc2c1
InChIInChI=1S/C9H8F2N2O2S/c10-8(11)4-16(14)9-13-6-3-5(12)1-2-7(6)15-9/h1-3,8H,4,12H2
InChIKeyUIZAWSZBXFNKLZ-UHFFFAOYSA-N
XLogP1.78
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine (CID 61367140) is 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(S(=O)CC(F)F)nc2c1.
What is the InChIKey of 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine?
The InChIKey is UIZAWSZBXFNKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2S/c10-8(11)4-16(14)9-13-6-3-5(12)1-2-7(6)15-9/h1-3,8H,4,12H2.
What are the key properties of 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine?
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine has a molecular weight of 246.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61367140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).