propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate

C13H16F3NO3 — CID 63101993

IUPACpropyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate
SMILESCCCOC(=O)c1ccc(OCC(F)(F)F)c(C)c1N
InChIInChI=1S/C13H16F3NO3/c1-3-6-19-12(18)9-4-5-10(8(2)11(9)17)20-7-13(14,15)16/h4-5H,3,6-7,17H2,1-2H3
InChIKeyTYIJGGQRIWWYQJ-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.09
Rot. Bonds5

About propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate

propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 63101993) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namepropyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate
PubChem CID63101993
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namepropyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate
SMILESCCCOC(=O)c1ccc(OCC(F)(F)F)c(C)c1N
InChIInChI=1S/C13H16F3NO3/c1-3-6-19-12(18)9-4-5-10(8(2)11(9)17)20-7-13(14,15)16/h4-5H,3,6-7,17H2,1-2H3
InChIKeyTYIJGGQRIWWYQJ-UHFFFAOYSA-N
XLogP3.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate
CID 80713538
propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
CID 79082161
propyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
CID 65435400
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 78929466
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone
CID 67070982
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237
2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
CID 143388362
ethyl 2-amino-3-fluoro-4-methoxybenzoate
CID 54595933

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate (CID 63101993) is propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate is CCCOC(=O)c1ccc(OCC(F)(F)F)c(C)c1N.
What is the InChIKey of propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is TYIJGGQRIWWYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-3-6-19-12(18)9-4-5-10(8(2)11(9)17)20-7-13(14,15)16/h4-5H,3,6-7,17H2,1-2H3.
What are the key properties of propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate?
propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 291.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 63101993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).