methyl 3-[3-(trifluoromethyl)anilino]propanoate

C11H12F3NO2 — CID 43365338

IUPACmethyl 3-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)CCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2/c1-17-10(16)5-6-15-9-4-2-3-8(7-9)11(12,13)14/h2-4,7,15H,5-6H2,1H3
InChIKeyMQRAEDXQXQWATH-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-[3-(trifluoromethyl)anilino]propanoate

methyl 3-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 43365338) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)anilino]propanoate
PubChem CID43365338
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namemethyl 3-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)CCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2/c1-17-10(16)5-6-15-9-4-2-3-8(7-9)11(12,13)14/h2-4,7,15H,5-6H2,1H3
InChIKeyMQRAEDXQXQWATH-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propan-1-one
CID 975228
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
N-(5-chloro-2-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109039094
[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid
CID 131875186
N-(2-methoxyethyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833709
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040725

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)anilino]propanoate (CID 43365338) is methyl 3-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)anilino]propanoate is COC(=O)CCNc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is MQRAEDXQXQWATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-10(16)5-6-15-9-4-2-3-8(7-9)11(12,13)14/h2-4,7,15H,5-6H2,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)anilino]propanoate?
methyl 3-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 247.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 43365338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).