4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline

C15H17F8NO — CID 88531183

IUPAC4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline
SMILESCCOC(c1cc(C)c(N)c(CC)c1)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F8NO/c1-4-9-7-10(6-8(3)11(9)24)12(25-5-2,14(18,19)20)13(16,17)15(21,22)23/h6-7H,4-5,24H2,1-3H3
InChIKeyTUOMMKUHCLGGRM-UHFFFAOYSA-N
MW379.29 g/mol
LogP5.13
Rot. Bonds5

About 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline

4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline (PubChem CID 88531183) has the molecular formula C15H17F8NO and a molecular weight of 379.29 g/mol. Its IUPAC name is 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline.

Molecular Properties

Compound Name4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline
PubChem CID88531183
Molecular FormulaC15H17F8NO
Molecular Weight379.29 g/mol
Exact Mass379.12
IUPAC Name4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline
SMILESCCOC(c1cc(C)c(N)c(CC)c1)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F8NO/c1-4-9-7-10(6-8(3)11(9)24)12(25-5-2,14(18,19)20)13(16,17)15(21,22)23/h6-7H,4-5,24H2,1-3H3
InChIKeyTUOMMKUHCLGGRM-UHFFFAOYSA-N
XLogP5.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline?
The IUPAC name of 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline (CID 88531183) is 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline.
What is the SMILES notation for 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline?
The canonical SMILES for 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline is CCOC(c1cc(C)c(N)c(CC)c1)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline?
The InChIKey is TUOMMKUHCLGGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F8NO/c1-4-9-7-10(6-8(3)11(9)24)12(25-5-2,14(18,19)20)13(16,17)15(21,22)23/h6-7H,4-5,24H2,1-3H3.
What are the key properties of 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline?
4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline has a molecular weight of 379.29 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-1,1,1,3,3,4,4,4-octafluorobutan-2-yl)-2-ethyl-6-methylaniline is sourced from PubChem (CID 88531183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).