[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate

C13H15F3N2O3 — CID 21499904

IUPAC[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate
SMILESCC(=O)OCN(C(=O)N(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-9(19)21-8-18(12(20)17(2)3)11-6-4-5-10(7-11)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyILEZIUCBSDZHBZ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.71
Rot. Bonds3

About [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate

[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate (PubChem CID 21499904) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate.

Molecular Properties

Compound Name[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate
PubChem CID21499904
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate
SMILESCC(=O)OCN(C(=O)N(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-9(19)21-8-18(12(20)17(2)3)11-6-4-5-10(7-11)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyILEZIUCBSDZHBZ-UHFFFAOYSA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate?
The IUPAC name of [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate (CID 21499904) is [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate.
What is the SMILES notation for [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate?
The canonical SMILES for [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate is CC(=O)OCN(C(=O)N(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate?
The InChIKey is ILEZIUCBSDZHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-9(19)21-8-18(12(20)17(2)3)11-6-4-5-10(7-11)13(14,15)16/h4-7H,8H2,1-3H3.
What are the key properties of [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate?
[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate has a molecular weight of 304.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate is sourced from PubChem (CID 21499904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).