methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate

C14H16F3NO4 — CID 100750408

IUPACmethyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C14H16F3NO4/c1-8(2)7-22-11-5-4-9(6-10(11)12(19)21-3)18-13(20)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyOKGGXYBXHZDYAA-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate

methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 100750408) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID100750408
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namemethyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C14H16F3NO4/c1-8(2)7-22-11-5-4-9(6-10(11)12(19)21-3)18-13(20)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20)
InChIKeyOKGGXYBXHZDYAA-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750375
methyl 2-(2-methylpropoxy)-5-[[(2R)-2-methyl-2-propoxypentanoyl]amino]benzoate
CID 100764936
methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100760715
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
ethyl 5-[[(2R)-2-methoxy-2,4-dimethylpentanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100753240
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
ethyl 5-[[(2S)-2-ethoxy-2-methylbutanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100759028
N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
CID 82156457
methyl 2-(2-methylpropoxy)-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100718733
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929
methyl 5-[[2-methoxy-4-methyl-2-(2-methylpropyl)pentanoyl]amino]-2-propan-2-yloxybenzoate
CID 100754429
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 100750408) is methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1cc(NC(=O)C(F)(F)F)ccc1OCC(C)C.
What is the InChIKey of methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is OKGGXYBXHZDYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-8(2)7-22-11-5-4-9(6-10(11)12(19)21-3)18-13(20)14(15,16)17/h4-6,8H,7H2,1-3H3,(H,18,20).
What are the key properties of methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 319.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 100750408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).