2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one

C11H6F3IN2O2 — CID 88579105

IUPAC2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(NI)cc21
InChIInChI=1S/C11H6F3IN2O2/c1-2-3-17-8-5-7(16-15)6(12)4-9(8)19-11(13,14)10(17)18/h1,4-5,16H,3H2
InChIKeyZPYPBIGFEGFFQG-UHFFFAOYSA-N
MW382.08 g/mol
LogP2.54
Rot. Bonds2

About 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one

2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 88579105) has the molecular formula C11H6F3IN2O2 and a molecular weight of 382.08 g/mol. Its IUPAC name is 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID88579105
Molecular FormulaC11H6F3IN2O2
Molecular Weight382.08 g/mol
Exact Mass381.94
IUPAC Name2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(NI)cc21
InChIInChI=1S/C11H6F3IN2O2/c1-2-3-17-8-5-7(16-15)6(12)4-9(8)19-11(13,14)10(17)18/h1,4-5,16H,3H2
InChIKeyZPYPBIGFEGFFQG-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.08
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 88579105) is 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(F)(F)Oc2cc(F)c(NI)cc21.
What is the InChIKey of 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is ZPYPBIGFEGFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3IN2O2/c1-2-3-17-8-5-7(16-15)6(12)4-9(8)19-11(13,14)10(17)18/h1,4-5,16H,3H2.
What are the key properties of 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 382.08 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 88579105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).