dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate

C19H20F3NO4 — CID 57134532

IUPACdimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate
SMILESC/N=C1\CC(C)=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC
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/h5-8,15-16H,9H2,1-4H3/b23-13+
InChIKeyBIQXRLRPZJBMPB-YDZHTSKRSA-N
MW383.37 g/mol
LogP3.54
Rot. Bonds3

About dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate

dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate (PubChem CID 57134532) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate
PubChem CID57134532
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Namedimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate
SMILESC/N=C1\CC(C)=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC
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/h5-8,15-16H,9H2,1-4H3/b23-13+
InChIKeyBIQXRLRPZJBMPB-YDZHTSKRSA-N
XLogP3.54
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 4-methyl-6-methylamino-2-(4-trifluoromethyl-phenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
CID 15813206
Dimethyl 1,2,6-trimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743975
5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914017
dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
CID 71559094
Dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1043742
1,4-Dihydro-2,6-dimethyl-4-(4-trifluoromethylphenyl)pyridine-3,5-dicarboxylic acid dimethyl ester
CID 3365616
Dimethyl 4-(3-fluorophenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 742893
dimethyl 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1123312
Dimethyl 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1255280
Dimethyl 1,2,6-trimethyl-4-(4-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2167221
Diethyl 2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53648057
Dimethyl 4-(4-fluorophenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3745517

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate (CID 57134532) is dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate is C/N=C1\CC(C)=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is BIQXRLRPZJBMPB-YDZHTSKRSA-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/h5-8,15-16H,9H2,1-4H3/b23-13+.
What are the key properties of dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate?
dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-6-methylimino-2-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 57134532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).