4-(2,2-difluoropentoxy)-2,5-dimethylaniline

C13H19F2NO — CID 86701343

IUPAC4-(2,2-difluoropentoxy)-2,5-dimethylaniline
SMILESCCCC(F)(F)COc1cc(C)c(N)cc1C
InChIInChI=1S/C13H19F2NO/c1-4-5-13(14,15)8-17-12-7-9(2)11(16)6-10(12)3/h6-7H,4-5,8,16H2,1-3H3
InChIKeyCKLPUCOQXUEAPS-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.70
Rot. Bonds5

About 4-(2,2-difluoropentoxy)-2,5-dimethylaniline

4-(2,2-difluoropentoxy)-2,5-dimethylaniline (PubChem CID 86701343) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-(2,2-difluoropentoxy)-2,5-dimethylaniline.

Molecular Properties

Compound Name4-(2,2-difluoropentoxy)-2,5-dimethylaniline
PubChem CID86701343
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name4-(2,2-difluoropentoxy)-2,5-dimethylaniline
SMILESCCCC(F)(F)COc1cc(C)c(N)cc1C
InChIInChI=1S/C13H19F2NO/c1-4-5-13(14,15)8-17-12-7-9(2)11(16)6-10(12)3/h6-7H,4-5,8,16H2,1-3H3
InChIKeyCKLPUCOQXUEAPS-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropentoxy)-2,5-dimethylaniline?
The IUPAC name of 4-(2,2-difluoropentoxy)-2,5-dimethylaniline (CID 86701343) is 4-(2,2-difluoropentoxy)-2,5-dimethylaniline.
What is the SMILES notation for 4-(2,2-difluoropentoxy)-2,5-dimethylaniline?
The canonical SMILES for 4-(2,2-difluoropentoxy)-2,5-dimethylaniline is CCCC(F)(F)COc1cc(C)c(N)cc1C.
What is the InChIKey of 4-(2,2-difluoropentoxy)-2,5-dimethylaniline?
The InChIKey is CKLPUCOQXUEAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-4-5-13(14,15)8-17-12-7-9(2)11(16)6-10(12)3/h6-7H,4-5,8,16H2,1-3H3.
What are the key properties of 4-(2,2-difluoropentoxy)-2,5-dimethylaniline?
4-(2,2-difluoropentoxy)-2,5-dimethylaniline has a molecular weight of 243.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropentoxy)-2,5-dimethylaniline is sourced from PubChem (CID 86701343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).