7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one

C12H11F3INO3 — CID 79787584

IUPAC7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(I)ccc2N(CCOC(F)(F)F)C1=O
InChIInChI=1S/C12H11F3INO3/c1-7-11(18)17(4-5-19-12(13,14)15)9-3-2-8(16)6-10(9)20-7/h2-3,6-7H,4-5H2,1H3
InChIKeyPFTXUIJNILJNEN-UHFFFAOYSA-N
MW401.12 g/mol
LogP2.94
Rot. Bonds3

About 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one

7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one (PubChem CID 79787584) has the molecular formula C12H11F3INO3 and a molecular weight of 401.12 g/mol. Its IUPAC name is 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
PubChem CID79787584
Molecular FormulaC12H11F3INO3
Molecular Weight401.12 g/mol
Exact Mass400.97
IUPAC Name7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(I)ccc2N(CCOC(F)(F)F)C1=O
InChIInChI=1S/C12H11F3INO3/c1-7-11(18)17(4-5-19-12(13,14)15)9-3-2-8(16)6-10(9)20-7/h2-3,6-7H,4-5H2,1H3
InChIKeyPFTXUIJNILJNEN-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one (CID 79787584) is 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one is CC1Oc2cc(I)ccc2N(CCOC(F)(F)F)C1=O.
What is the InChIKey of 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is PFTXUIJNILJNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3INO3/c1-7-11(18)17(4-5-19-12(13,14)15)9-3-2-8(16)6-10(9)20-7/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 401.12 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 79787584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).