4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine

C8H4F3IN2O2 — CID 135083815

IUPAC4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine
SMILESNc1noc2c(OC(F)(F)F)ccc(I)c12
InChIInChI=1S/C8H4F3IN2O2/c9-8(10,11)15-4-2-1-3(12)5-6(4)16-14-7(5)13/h1-2H,(H2,13,14)
InChIKeyRGPORVDQEPQHEF-UHFFFAOYSA-N
MW344.03 g/mol
LogP2.91
Rot. Bonds1

About 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine

4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine (PubChem CID 135083815) has the molecular formula C8H4F3IN2O2 and a molecular weight of 344.03 g/mol. Its IUPAC name is 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine
PubChem CID135083815
Molecular FormulaC8H4F3IN2O2
Molecular Weight344.03 g/mol
Exact Mass343.93
IUPAC Name4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine
SMILESNc1noc2c(OC(F)(F)F)ccc(I)c12
InChIInChI=1S/C8H4F3IN2O2/c9-8(10,11)15-4-2-1-3(12)5-6(4)16-14-7(5)13/h1-2H,(H2,13,14)
InChIKeyRGPORVDQEPQHEF-UHFFFAOYSA-N
XLogP2.91
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.03
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
The IUPAC name of 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine (CID 135083815) is 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine is Nc1noc2c(OC(F)(F)F)ccc(I)c12.
What is the InChIKey of 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
The InChIKey is RGPORVDQEPQHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2O2/c9-8(10,11)15-4-2-1-3(12)5-6(4)16-14-7(5)13/h1-2H,(H2,13,14).
What are the key properties of 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine has a molecular weight of 344.03 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 135083815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).