propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate

C12H14F3NO2 — CID 80713538

IUPACpropyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1ccc(C(F)(F)F)c(C)c1N
InChIInChI=1S/C12H14F3NO2/c1-3-6-18-11(17)8-4-5-9(12(13,14)15)7(2)10(8)16/h4-5H,3,6,16H2,1-2H3
InChIKeyYNZGDIUODIYISG-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.16
Rot. Bonds3

About propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate

propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate (PubChem CID 80713538) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate
PubChem CID80713538
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namepropyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1ccc(C(F)(F)F)c(C)c1N
InChIInChI=1S/C12H14F3NO2/c1-3-6-18-11(17)8-4-5-9(12(13,14)15)7(2)10(8)16/h4-5H,3,6,16H2,1-2H3
InChIKeyYNZGDIUODIYISG-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.16
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

propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate
CID 63101993
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
propyl 2-(methylamino)-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 54305610
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate?
The IUPAC name of propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate (CID 80713538) is propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate is CCCOC(=O)c1ccc(C(F)(F)F)c(C)c1N.
What is the InChIKey of propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate?
The InChIKey is YNZGDIUODIYISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-6-18-11(17)8-4-5-9(12(13,14)15)7(2)10(8)16/h4-5H,3,6,16H2,1-2H3.
What are the key properties of propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate?
propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate has a molecular weight of 261.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 80713538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).