3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one

C11H11F3INO — CID 129285967

IUPAC3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1I)CCC(C(F)(F)F)C2
InChIInChI=1S/C11H11F3INO/c1-5-9(15)10(17)7-3-2-6(11(12,13)14)4-8(7)16-5/h6H,2-4H2,1H3,(H,16,17)
InChIKeyIRQNBVSVOYPDIW-UHFFFAOYSA-N
MW357.11 g/mol
LogP2.96
Rot. Bonds

About 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one

3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one (PubChem CID 129285967) has the molecular formula C11H11F3INO and a molecular weight of 357.11 g/mol. Its IUPAC name is 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID129285967
Molecular FormulaC11H11F3INO
Molecular Weight357.11 g/mol
Exact Mass356.98
IUPAC Name3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1I)CCC(C(F)(F)F)C2
InChIInChI=1S/C11H11F3INO/c1-5-9(15)10(17)7-3-2-6(11(12,13)14)4-8(7)16-5/h6H,2-4H2,1H3,(H,16,17)
InChIKeyIRQNBVSVOYPDIW-UHFFFAOYSA-N
XLogP2.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The IUPAC name of 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one (CID 129285967) is 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The canonical SMILES for 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one is Cc1[nH]c2c(c(=O)c1I)CCC(C(F)(F)F)C2.
What is the InChIKey of 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The InChIKey is IRQNBVSVOYPDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO/c1-5-9(15)10(17)7-3-2-6(11(12,13)14)4-8(7)16-5/h6H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one?
3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one has a molecular weight of 357.11 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one is sourced from PubChem (CID 129285967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).