2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline

C16H14F3N — CID 115503217

IUPAC2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline
SMILESCC1CCc2cc(-c3cc(F)c(F)cc3F)ccc2N1
InChIInChI=1S/C16H14F3N/c1-9-2-3-11-6-10(4-5-16(11)20-9)12-7-14(18)15(19)8-13(12)17/h4-9,20H,2-3H2,1H3
InChIKeyKLBRWELCLXURMA-UHFFFAOYSA-N
MW277.29 g/mol
LogP4.52
Rot. Bonds1

About 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline

2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 115503217) has the molecular formula C16H14F3N and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline
PubChem CID115503217
Molecular FormulaC16H14F3N
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline
SMILESCC1CCc2cc(-c3cc(F)c(F)cc3F)ccc2N1
InChIInChI=1S/C16H14F3N/c1-9-2-3-11-6-10(4-5-16(11)20-9)12-7-14(18)15(19)8-13(12)17/h4-9,20H,2-3H2,1H3
InChIKeyKLBRWELCLXURMA-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline (CID 115503217) is 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline is CC1CCc2cc(-c3cc(F)c(F)cc3F)ccc2N1.
What is the InChIKey of 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is KLBRWELCLXURMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N/c1-9-2-3-11-6-10(4-5-16(11)20-9)12-7-14(18)15(19)8-13(12)17/h4-9,20H,2-3H2,1H3.
What are the key properties of 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 277.29 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 115503217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).