methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate

C14H16F3NO3 — CID 86750627

IUPACmethyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)C1(C)CCC2CC=CC=C2N1C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-13(12(20)21-2)8-7-9-5-3-4-6-10(9)18(13)11(19)14(15,16)17/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyRHDHGXXCPSDPPQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.56
Rot. Bonds1

About methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate

methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate (PubChem CID 86750627) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate
PubChem CID86750627
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)C1(C)CCC2CC=CC=C2N1C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-13(12(20)21-2)8-7-9-5-3-4-6-10(9)18(13)11(19)14(15,16)17/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyRHDHGXXCPSDPPQ-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate 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 methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate?
The IUPAC name of methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate (CID 86750627) is methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate is COC(=O)C1(C)CCC2CC=CC=C2N1C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate?
The InChIKey is RHDHGXXCPSDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(12(20)21-2)8-7-9-5-3-4-6-10(9)18(13)11(19)14(15,16)17/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate?
methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 86750627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).