3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid

C12H11F4NO3 — CID 119362318

IUPAC3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F4NO3/c1-17(3-2-10(18)19)11(20)7-4-8(12(14,15)16)6-9(13)5-7/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyRRASDUBLPSWPSZ-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.39
Rot. Bonds4

About 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid

3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid (PubChem CID 119362318) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
PubChem CID119362318
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F4NO3/c1-17(3-2-10(18)19)11(20)7-4-8(12(14,15)16)6-9(13)5-7/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyRRASDUBLPSWPSZ-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid (CID 119362318) is 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The InChIKey is RRASDUBLPSWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c1-17(3-2-10(18)19)11(20)7-4-8(12(14,15)16)6-9(13)5-7/h4-6H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid has a molecular weight of 293.22 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(trifluoromethyl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).