2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one

C18H22F3NO — CID 90670711

IUPAC2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one
SMILESCCCCCCCc1cc(=O)c2cc(C(F)(F)F)ccc2n1C
InChIInChI=1S/C18H22F3NO/c1-3-4-5-6-7-8-14-12-17(23)15-11-13(18(19,20)21)9-10-16(15)22(14)2/h9-12H,3-8H2,1-2H3
InChIKeyJTNJULIPWJPDAK-UHFFFAOYSA-N
MW325.37 g/mol
LogP5.07
Rot. Bonds6

About 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one

2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one (PubChem CID 90670711) has the molecular formula C18H22F3NO and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one.

Molecular Properties

Compound Name2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one
PubChem CID90670711
Molecular FormulaC18H22F3NO
Molecular Weight325.37 g/mol
Exact Mass325.17
IUPAC Name2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one
SMILESCCCCCCCc1cc(=O)c2cc(C(F)(F)F)ccc2n1C
InChIInChI=1S/C18H22F3NO/c1-3-4-5-6-7-8-14-12-17(23)15-11-13(18(19,20)21)9-10-16(15)22(14)2/h9-12H,3-8H2,1-2H3
InChIKeyJTNJULIPWJPDAK-UHFFFAOYSA-N
XLogP5.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one?
The IUPAC name of 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one (CID 90670711) is 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one.
What is the SMILES notation for 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one?
The canonical SMILES for 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one is CCCCCCCc1cc(=O)c2cc(C(F)(F)F)ccc2n1C.
What is the InChIKey of 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one?
The InChIKey is JTNJULIPWJPDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO/c1-3-4-5-6-7-8-14-12-17(23)15-11-13(18(19,20)21)9-10-16(15)22(14)2/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one?
2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one has a molecular weight of 325.37 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-methyl-6-(trifluoromethyl)quinolin-4-one is sourced from PubChem (CID 90670711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).