methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate

C11H10F5NO2 — CID 115564408

IUPACmethyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate
SMILESCOC(=O)C(C)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NO2/c1-4(11(18)19-2)3-17-10-8(15)6(13)5(12)7(14)9(10)16/h4,17H,3H2,1-2H3
InChIKeyYANFSCOTORXBSP-UHFFFAOYSA-N
MW283.20 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate

methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate (PubChem CID 115564408) has the molecular formula C11H10F5NO2 and a molecular weight of 283.20 g/mol. Its IUPAC name is methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate
PubChem CID115564408
Molecular FormulaC11H10F5NO2
Molecular Weight283.20 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate
SMILESCOC(=O)C(C)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NO2/c1-4(11(18)19-2)3-17-10-8(15)6(13)5(12)7(14)9(10)16/h4,17H,3H2,1-2H3
InChIKeyYANFSCOTORXBSP-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-Phenyl-beta-alanine methyl ester
CID 89103
ethyl (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoate
CID 146167905
3-Methyl-2-(2,3,4,5,6-pentafluoroanilino)butanoic acid
CID 20482755
2-(2,3,4,5,6-Pentafluoroanilino)propanoic acid
CID 22483946
Ethyl 3-[(3-fluorophenyl)amino]propanoate
CID 22678232
Ethyl 3-(2,5-difluoroanilino)propanoate
CID 23052730
Ethyl 3-(2,4,6-trifluoroanilino)propanoate
CID 23052748
Ethyl 3-(2,4-difluoroanilino)propanoate
CID 23052794
Ethyl 3-(2-fluoroanilino)propanoate
CID 23052933
Ethyl 3-(2,4,5-trifluoroanilino)propanoate
CID 23053016
Ethyl 3-(3,4-difluoroanilino)propanoate
CID 23053046
Ethyl 3-(2,3-difluoroanilino)propanoate
CID 23053061

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate?
The IUPAC name of methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate (CID 115564408) is methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate?
The canonical SMILES for methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate is COC(=O)C(C)CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate?
The InChIKey is YANFSCOTORXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO2/c1-4(11(18)19-2)3-17-10-8(15)6(13)5(12)7(14)9(10)16/h4,17H,3H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate?
methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate has a molecular weight of 283.20 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2,3,4,5,6-pentafluoroanilino)propanoate is sourced from PubChem (CID 115564408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).