methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate

C12H14F3NO3 — CID 162679070

IUPACmethyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate
SMILESCNCc1ccc(OCC(F)(F)F)c(C(=O)OC)c1
InChIInChI=1S/C12H14F3NO3/c1-16-6-8-3-4-10(19-7-12(13,14)15)9(5-8)11(17)18-2/h3-5,16H,6-7H2,1-2H3
InChIKeyOUOCGADHQYTKGZ-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.13
Rot. Bonds5

About methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate

methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 162679070) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate
PubChem CID162679070
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate
SMILESCNCc1ccc(OCC(F)(F)F)c(C(=O)OC)c1
InChIInChI=1S/C12H14F3NO3/c1-16-6-8-3-4-10(19-7-12(13,14)15)9(5-8)11(17)18-2/h3-5,16H,6-7H2,1-2H3
InChIKeyOUOCGADHQYTKGZ-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate
CID 58463743
2-[2-methoxy-4-(methylaminomethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492602
methyl 2-[2-fluoro-4-(methylaminomethyl)phenoxy]acetate
CID 107686567
3-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenoxy]methyl]pentan-3-ol
CID 114492086
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate
CID 100610786
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonylphenyl)methylselanylmethyl]benzoate
CID 58884067
methyl 2-[2-methoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60882991

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate (CID 162679070) is methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate is CNCc1ccc(OCC(F)(F)F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is OUOCGADHQYTKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-16-6-8-3-4-10(19-7-12(13,14)15)9(5-8)11(17)18-2/h3-5,16H,6-7H2,1-2H3.
What are the key properties of methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate?
methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 277.24 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 162679070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).