methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate

C20H22F3NO2 — CID 54612746

IUPACmethyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C(C)=C(C)N(c2ccccc2)C2=C1CCCC2
InChIInChI=1S/C20H22F3NO2/c1-13-14(2)24(15-9-5-4-6-10-15)17-12-8-7-11-16(17)19(13,18(25)26-3)20(21,22)23/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyOKFFWMGFFPSZKH-UHFFFAOYSA-N
MW365.39 g/mol
LogP5.35
Rot. Bonds2

About methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate

methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate (PubChem CID 54612746) has the molecular formula C20H22F3NO2 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate
PubChem CID54612746
Molecular FormulaC20H22F3NO2
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Namemethyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C(C)=C(C)N(c2ccccc2)C2=C1CCCC2
InChIInChI=1S/C20H22F3NO2/c1-13-14(2)24(15-9-5-4-6-10-15)17-12-8-7-11-16(17)19(13,18(25)26-3)20(21,22)23/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyOKFFWMGFFPSZKH-UHFFFAOYSA-N
XLogP5.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The IUPAC name of methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate (CID 54612746) is methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate is COC(=O)C1(C(F)(F)F)C(C)=C(C)N(c2ccccc2)C2=C1CCCC2.
What is the InChIKey of methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The InChIKey is OKFFWMGFFPSZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-13-14(2)24(15-9-5-4-6-10-15)17-12-8-7-11-16(17)19(13,18(25)26-3)20(21,22)23/h4-6,9-10H,7-8,11-12H2,1-3H3.
What are the key properties of methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate?
methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-1-phenyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 54612746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).