methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate

C12H14F3NO3 — CID 66173707

IUPACmethyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-7(11(17)19-3)16-10-5-4-8(18-2)6-9(10)12(13,14)15/h4-7,16H,1-3H3
InChIKeyWCKCGDIRCMIVQB-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate

methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate (PubChem CID 66173707) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
PubChem CID66173707
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-7(11(17)19-3)16-10-5-4-8(18-2)6-9(10)12(13,14)15/h4-7,16H,1-3H3
InChIKeyWCKCGDIRCMIVQB-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-fluoro-4-methoxyanilino)propanoate
CID 82539504
2-N-[4-methoxy-2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 103388027
methyl 2-(2,5-dimethoxyanilino)propanoate
CID 54941046
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
5-amino-N-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82013444
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093
methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171865335
(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 60940535
N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
CID 107353986
methyl 2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 63036312
3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 63679600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate (CID 66173707) is methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate is COC(=O)C(C)Nc1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate?
The InChIKey is WCKCGDIRCMIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-7(11(17)19-3)16-10-5-4-8(18-2)6-9(10)12(13,14)15/h4-7,16H,1-3H3.
What are the key properties of methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate?
methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate has a molecular weight of 277.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 66173707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).