[4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate

C13H16F3NO2 — CID 174702158

IUPAC[4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate
SMILESCc1ccc(NOC(=O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)17-19-11(18)12(2,3)4/h5-7,17H,1-4H3
InChIKeyJYLBFGYWNQXNTK-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.93
Rot. Bonds2

About [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate

[4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate (PubChem CID 174702158) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate
PubChem CID174702158
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name[4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate
SMILESCc1ccc(NOC(=O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)17-19-11(18)12(2,3)4/h5-7,17H,1-4H3
InChIKeyJYLBFGYWNQXNTK-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
The IUPAC name of [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate (CID 174702158) is [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
The canonical SMILES for [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate is Cc1ccc(NOC(=O)C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
The InChIKey is JYLBFGYWNQXNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)17-19-11(18)12(2,3)4/h5-7,17H,1-4H3.
What are the key properties of [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
[4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate has a molecular weight of 275.27 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174702158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).