6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one

C10H5F3INO — CID 138058869

IUPAC6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one
SMILESO=C1C=C(C(F)(F)F)N=C2C=CC(I)=CC12
InChIInChI=1S/C10H5F3INO/c11-10(12,13)9-4-8(16)6-3-5(14)1-2-7(6)15-9/h1-4,6H
InChIKeyGJLMVPQZCRNVJT-UHFFFAOYSA-N
MW339.05 g/mol
LogP2.96
Rot. Bonds

About 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one

6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one (PubChem CID 138058869) has the molecular formula C10H5F3INO and a molecular weight of 339.05 g/mol. Its IUPAC name is 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one.

Molecular Properties

Compound Name6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one
PubChem CID138058869
Molecular FormulaC10H5F3INO
Molecular Weight339.05 g/mol
Exact Mass338.94
IUPAC Name6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one
SMILESO=C1C=C(C(F)(F)F)N=C2C=CC(I)=CC12
InChIInChI=1S/C10H5F3INO/c11-10(12,13)9-4-8(16)6-3-5(14)1-2-7(6)15-9/h1-4,6H
InChIKeyGJLMVPQZCRNVJT-UHFFFAOYSA-N
XLogP2.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one?
The IUPAC name of 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one (CID 138058869) is 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one.
What is the SMILES notation for 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one?
The canonical SMILES for 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one is O=C1C=C(C(F)(F)F)N=C2C=CC(I)=CC12.
What is the InChIKey of 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one?
The InChIKey is GJLMVPQZCRNVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3INO/c11-10(12,13)9-4-8(16)6-3-5(14)1-2-7(6)15-9/h1-4,6H.
What are the key properties of 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one?
6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one has a molecular weight of 339.05 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one is sourced from PubChem (CID 138058869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).