dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate

C19H20F3NO4 — CID 15813206

IUPACdimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCNC1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(C)C1
InChIInChI=1S/C19H20F3NO4/c1-10-9-13(23-2)16(18(25)27-4)15(14(10)17(24)26-3)11-5-7-12(8-6-11)19(20,21)22/h5-8,15,23H,9H2,1-4H3
InChIKeyCHQUPJLOBBGZOV-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.33
Rot. Bonds4

About dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate

dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate (PubChem CID 15813206) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate
PubChem CID15813206
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Namedimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCNC1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(C)C1
InChIInChI=1S/C19H20F3NO4/c1-10-9-13(23-2)16(18(25)27-4)15(14(10)17(24)26-3)11-5-7-12(8-6-11)19(20,21)22/h5-8,15,23H,9H2,1-4H3
InChIKeyCHQUPJLOBBGZOV-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate (CID 15813206) is dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate is CNC1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(C)C1.
What is the InChIKey of dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate?
The InChIKey is CHQUPJLOBBGZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-10-9-13(23-2)16(18(25)27-4)15(14(10)17(24)26-3)11-5-7-12(8-6-11)19(20,21)22/h5-8,15,23H,9H2,1-4H3.
What are the key properties of dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate?
dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-6-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,6-diene-1,3-dicarboxylate is sourced from PubChem (CID 15813206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).