2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

C14H11FN2O2S — CID 61367513

IUPAC2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)Cc3cccc(F)c3)nc2c1
InChIInChI=1S/C14H11FN2O2S/c15-10-3-1-2-9(6-10)8-20(18)14-17-12-7-11(16)4-5-13(12)19-14/h1-7H,8,16H2
InChIKeyQHFFLTHMHMLDOT-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.86
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (PubChem CID 61367513) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
PubChem CID61367513
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)Cc3cccc(F)c3)nc2c1
InChIInChI=1S/C14H11FN2O2S/c15-10-3-1-2-9(6-10)8-20(18)14-17-12-7-11(16)4-5-13(12)19-14/h1-7H,8,16H2
InChIKeyQHFFLTHMHMLDOT-UHFFFAOYSA-N
XLogP2.86
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.86
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-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (CID 61367513) is 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(S(=O)Cc3cccc(F)c3)nc2c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The InChIKey is QHFFLTHMHMLDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c15-10-3-1-2-9(6-10)8-20(18)14-17-12-7-11(16)4-5-13(12)19-14/h1-7H,8,16H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine has a molecular weight of 290.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61367513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).