propyl 2-amino-5-(trifluoromethyl)benzoate

C11H12F3NO2 — CID 66270281

IUPACpropyl 2-amino-5-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO2/c1-2-5-17-10(16)8-6-7(11(12,13)14)3-4-9(8)15/h3-4,6H,2,5,15H2,1H3
InChIKeyVZHOZSVTBVYDDT-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.85
Rot. Bonds3

About propyl 2-amino-5-(trifluoromethyl)benzoate

propyl 2-amino-5-(trifluoromethyl)benzoate (PubChem CID 66270281) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is propyl 2-amino-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-amino-5-(trifluoromethyl)benzoate
PubChem CID66270281
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namepropyl 2-amino-5-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO2/c1-2-5-17-10(16)8-6-7(11(12,13)14)3-4-9(8)15/h3-4,6H,2,5,15H2,1H3
InChIKeyVZHOZSVTBVYDDT-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-amino-5-(trifluoromethyl)benzoate
CID 66270108
propyl 2-amino-5-methoxybenzoate
CID 60837149
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
propyl 2-amino-5-(2-methylsulfonylethyl)benzoate
CID 115326295
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate
CID 80713538

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-5-(trifluoromethyl)benzoate?
The IUPAC name of propyl 2-amino-5-(trifluoromethyl)benzoate (CID 66270281) is propyl 2-amino-5-(trifluoromethyl)benzoate.
What is the SMILES notation for propyl 2-amino-5-(trifluoromethyl)benzoate?
The canonical SMILES for propyl 2-amino-5-(trifluoromethyl)benzoate is CCCOC(=O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of propyl 2-amino-5-(trifluoromethyl)benzoate?
The InChIKey is VZHOZSVTBVYDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-5-17-10(16)8-6-7(11(12,13)14)3-4-9(8)15/h3-4,6H,2,5,15H2,1H3.
What are the key properties of propyl 2-amino-5-(trifluoromethyl)benzoate?
propyl 2-amino-5-(trifluoromethyl)benzoate has a molecular weight of 247.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 66270281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).