2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline

C18H16F3N — CID 23433581

IUPAC2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3ccc(F)c(F)c3F)cc21
InChIInChI=1S/C18H16F3N/c1-10-9-18(2,3)22-15-7-4-11(8-13(10)15)12-5-6-14(19)17(21)16(12)20/h4-9,22H,1-3H3
InChIKeyQSRLPPDSHDFFJJ-UHFFFAOYSA-N
MW303.33 g/mol
LogP5.38
Rot. Bonds1

About 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline

2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline (PubChem CID 23433581) has the molecular formula C18H16F3N and a molecular weight of 303.33 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline
PubChem CID23433581
Molecular FormulaC18H16F3N
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3ccc(F)c(F)c3F)cc21
InChIInChI=1S/C18H16F3N/c1-10-9-18(2,3)22-15-7-4-11(8-13(10)15)12-5-6-14(19)17(21)16(12)20/h4-9,22H,1-3H3
InChIKeyQSRLPPDSHDFFJJ-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline (CID 23433581) is 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline is CC1=CC(C)(C)Nc2ccc(-c3ccc(F)c(F)c3F)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline?
The InChIKey is QSRLPPDSHDFFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N/c1-10-9-18(2,3)22-15-7-4-11(8-13(10)15)12-5-6-14(19)17(21)16(12)20/h4-9,22H,1-3H3.
What are the key properties of 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline?
2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline has a molecular weight of 303.33 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(2,3,4-trifluorophenyl)-1H-quinoline is sourced from PubChem (CID 23433581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).