methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid

C21H22F3NO4 — CID 154844777

IUPACmethyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO2.C2HF3O2/c1-14-12-15(8-9-17(14)18(21)22-2)13-20-19(10-11-19)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,12,20H,10-11,13H2,1-2H3;(H,6,7)
InChIKeyAGLVEVDIBZYQOY-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.19
Rot. Bonds5

About methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 154844777) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID154844777
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Namemethyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO2.C2HF3O2/c1-14-12-15(8-9-17(14)18(21)22-2)13-20-19(10-11-19)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,12,20H,10-11,13H2,1-2H3;(H,6,7)
InChIKeyAGLVEVDIBZYQOY-UHFFFAOYSA-N
XLogP4.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-phenylcyclopropan-1-amine
CID 123294871
3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
CID 122031051
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
CID 46981978
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate
CID 59020674
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 154844777) is methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is AGLVEVDIBZYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.C2HF3O2/c1-14-12-15(8-9-17(14)18(21)22-2)13-20-19(10-11-19)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,12,20H,10-11,13H2,1-2H3;(H,6,7).
What are the key properties of methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 409.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154844777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).