dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate

C19H20F3NO4 — CID 15813207

IUPACdimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-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/h5-9,14-15,23H,1-4H3
InChIKeyPOFCGTUTXVTULW-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.18
Rot. Bonds4

About dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 15813207) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID15813207
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Namedimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-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/h5-9,14-15,23H,1-4H3
InChIKeyPOFCGTUTXVTULW-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 981497
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
methyl 3-oxo-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizine-2-carboxylate
CID 102080375
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate
CID 564054
tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
CID 54733009
methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 142488724
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate (CID 15813207) is dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-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 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is POFCGTUTXVTULW-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/h5-9,14-15,23H,1-4H3.
What are the key properties of dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 15813207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).