2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline

C13H17ClF3NO2 — CID 81094009

IUPAC2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline
SMILESCCOC(CNc1c(Cl)cccc1C(F)(F)F)OCC
InChIInChI=1S/C13H17ClF3NO2/c1-3-19-11(20-4-2)8-18-12-9(13(15,16)17)6-5-7-10(12)14/h5-7,11,18H,3-4,8H2,1-2H3
InChIKeyXQKFCLUUEDANGO-UHFFFAOYSA-N
MW311.73 g/mol
LogP4.17
Rot. Bonds7

About 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline

2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline (PubChem CID 81094009) has the molecular formula C13H17ClF3NO2 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline
PubChem CID81094009
Molecular FormulaC13H17ClF3NO2
Molecular Weight311.73 g/mol
Exact Mass311.09
IUPAC Name2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline
SMILESCCOC(CNc1c(Cl)cccc1C(F)(F)F)OCC
InChIInChI=1S/C13H17ClF3NO2/c1-3-19-11(20-4-2)8-18-12-9(13(15,16)17)6-5-7-10(12)14/h5-7,11,18H,3-4,8H2,1-2H3
InChIKeyXQKFCLUUEDANGO-UHFFFAOYSA-N
XLogP4.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 54.17
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 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline (CID 81094009) is 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline is CCOC(CNc1c(Cl)cccc1C(F)(F)F)OCC.
What is the InChIKey of 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline?
The InChIKey is XQKFCLUUEDANGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2/c1-3-19-11(20-4-2)8-18-12-9(13(15,16)17)6-5-7-10(12)14/h5-7,11,18H,3-4,8H2,1-2H3.
What are the key properties of 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline?
2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline has a molecular weight of 311.73 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 81094009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).