methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate

C13H13F4NO3 — CID 71683330

IUPACmethyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO3/c1-18(7-6-10(19)21-2)12(20)8-4-3-5-9(11(8)14)13(15,16)17/h3-5H,6-7H2,1-2H3
InChIKeyRIUVYZGYNQUWPU-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.48
Rot. Bonds4

About methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate

methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate (PubChem CID 71683330) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
PubChem CID71683330
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Namemethyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO3/c1-18(7-6-10(19)21-2)12(20)8-4-3-5-9(11(8)14)13(15,16)17/h3-5H,6-7H2,1-2H3
InChIKeyRIUVYZGYNQUWPU-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)benzamide
CID 112698072
methyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]acetate
CID 79885001
methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate
CID 105381063
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)-3-(trifluoromethyl)benzamide
CID 79883708
methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate
CID 54997083
N-(cyclobutylmethyl)-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 79886002
N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 79883906
N-cyclobutyl-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 113252164
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
2-fluoro-N-heptyl-N-pentyl-3-(trifluoromethyl)benzamide
CID 91731393
methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate
CID 115681679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate (CID 71683330) is methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?
The InChIKey is RIUVYZGYNQUWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-18(7-6-10(19)21-2)12(20)8-4-3-5-9(11(8)14)13(15,16)17/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate?
methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate has a molecular weight of 307.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate is sourced from PubChem (CID 71683330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).