methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate

C18H18F3NO2 — CID 135018437

IUPACmethyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccc(C)cc3)=C2CN1C
InChIInChI=1S/C18H18F3NO2/c1-11-4-6-12(7-5-11)14-8-13-9-17(16(23)24-3,18(19,20)21)22(2)10-15(13)14/h4-7,9H,8,10H2,1-3H3
InChIKeyUPVDJSOCCTWUNZ-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.50
Rot. Bonds2

About methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate

methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate (PubChem CID 135018437) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
PubChem CID135018437
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namemethyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccc(C)cc3)=C2CN1C
InChIInChI=1S/C18H18F3NO2/c1-11-4-6-12(7-5-11)14-8-13-9-17(16(23)24-3,18(19,20)21)22(2)10-15(13)14/h4-7,9H,8,10H2,1-3H3
InChIKeyUPVDJSOCCTWUNZ-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate with MolForge

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Related Compounds

Lithium 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 44303910
Piperidinium, 1-(carboxymethyl)-1-(3-(p-methylbenzyl)-2-butenyl)-, chloride, methyl ester
CID 6445942
methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate
CID 5459728
ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate
CID 10904813
methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920
Methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018435
Methyl 3-methyl-8-(2-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018438
Methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
CID 135018439
methyl (2S,3S,6R)-3-methyl-2-phenyl-6-prop-2-enyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylate
CID 49858846
Ethyl 2-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 21019920
Methyl 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 59941158
Ethyl 2-(3-(phenyl(4-(trifluoromethyl)phenyl)methyl)piperidin-1-yl)acetate
CID 68733022

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The IUPAC name of methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate (CID 135018437) is methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The canonical SMILES for methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate is COC(=O)C1(C(F)(F)F)C=C2CC(c3ccc(C)cc3)=C2CN1C.
What is the InChIKey of methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The InChIKey is UPVDJSOCCTWUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-11-4-6-12(7-5-11)14-8-13-9-17(16(23)24-3,18(19,20)21)22(2)10-15(13)14/h4-7,9H,8,10H2,1-3H3.
What are the key properties of methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate is sourced from PubChem (CID 135018437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).