8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one

C11H7F3INO — CID 171373043

IUPAC8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one
SMILESCC1C=Nc2c(I)ccc(C(F)(F)F)c2C1=O
InChIInChI=1S/C11H7F3INO/c1-5-4-16-9-7(15)3-2-6(11(12,13)14)8(9)10(5)17/h2-5H,1H3
InChIKeyNCUCASPEJNXQEK-UHFFFAOYSA-N
MW353.08 g/mol
LogP3.84
Rot. Bonds

About 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one

8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one (PubChem CID 171373043) has the molecular formula C11H7F3INO and a molecular weight of 353.08 g/mol. Its IUPAC name is 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one.

Molecular Properties

Compound Name8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one
PubChem CID171373043
Molecular FormulaC11H7F3INO
Molecular Weight353.08 g/mol
Exact Mass352.95
IUPAC Name8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one
SMILESCC1C=Nc2c(I)ccc(C(F)(F)F)c2C1=O
InChIInChI=1S/C11H7F3INO/c1-5-4-16-9-7(15)3-2-6(11(12,13)14)8(9)10(5)17/h2-5H,1H3
InChIKeyNCUCASPEJNXQEK-UHFFFAOYSA-N
XLogP3.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.08
LogP ≤ 53.84
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 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one?
The IUPAC name of 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one (CID 171373043) is 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one.
What is the SMILES notation for 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one?
The canonical SMILES for 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one is CC1C=Nc2c(I)ccc(C(F)(F)F)c2C1=O.
What is the InChIKey of 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one?
The InChIKey is NCUCASPEJNXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3INO/c1-5-4-16-9-7(15)3-2-6(11(12,13)14)8(9)10(5)17/h2-5H,1H3.
What are the key properties of 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one?
8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one has a molecular weight of 353.08 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-3-methyl-5-(trifluoromethyl)-3H-quinolin-4-one is sourced from PubChem (CID 171373043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).