N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline

C11H14F3NO2 — CID 63686285

IUPACN-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline
SMILESCOC(CNc1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C11H14F3NO2/c1-16-10(17-2)7-15-9-5-3-4-8(6-9)11(12,13)14/h3-6,10,15H,7H2,1-2H3
InChIKeySIWLHYXWSNARCZ-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.74
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline

N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline (PubChem CID 63686285) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline
PubChem CID63686285
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC NameN-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline
SMILESCOC(CNc1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C11H14F3NO2/c1-16-10(17-2)7-15-9-5-3-4-8(6-9)11(12,13)14/h3-6,10,15H,7H2,1-2H3
InChIKeySIWLHYXWSNARCZ-UHFFFAOYSA-N
XLogP2.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline (CID 63686285) is N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline is COC(CNc1cccc(C(F)(F)F)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline?
The InChIKey is SIWLHYXWSNARCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-16-10(17-2)7-15-9-5-3-4-8(6-9)11(12,13)14/h3-6,10,15H,7H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline?
N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline has a molecular weight of 249.23 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63686285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).