3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride

C12H11ClF3NO3 — CID 14711033

IUPAC3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride
SMILESCOc1ccc(N(CCC(=O)Cl)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11ClF3NO3/c1-20-9-4-2-8(3-5-9)17(7-6-10(13)18)11(19)12(14,15)16/h2-5H,6-7H2,1H3
InChIKeyUZIBYAKOKNMYRL-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.75
Rot. Bonds5

About 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride

3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride (PubChem CID 14711033) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride.

Molecular Properties

Compound Name3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride
PubChem CID14711033
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Name3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride
SMILESCOc1ccc(N(CCC(=O)Cl)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11ClF3NO3/c1-20-9-4-2-8(3-5-9)17(7-6-10(13)18)11(19)12(14,15)16/h2-5H,6-7H2,1H3
InChIKeyUZIBYAKOKNMYRL-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride?
The IUPAC name of 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride (CID 14711033) is 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride.
What is the SMILES notation for 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride?
The canonical SMILES for 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride is COc1ccc(N(CCC(=O)Cl)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride?
The InChIKey is UZIBYAKOKNMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c1-20-9-4-2-8(3-5-9)17(7-6-10(13)18)11(19)12(14,15)16/h2-5H,6-7H2,1H3.
What are the key properties of 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride?
3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride has a molecular weight of 309.67 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)propanoyl chloride is sourced from PubChem (CID 14711033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).