2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline

C12H11F8NO — CID 131851352

IUPAC2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline
SMILESCCOC(F)(c1ccccc1N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F8NO/c1-2-22-9(13,7-5-3-4-6-8(7)21)10(14,15)11(16,17)12(18,19)20/h3-6H,2,21H2,1H3
InChIKeyNIOKERYKVFUYRO-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.26
Rot. Bonds5

About 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline

2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline (PubChem CID 131851352) has the molecular formula C12H11F8NO and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline.

Molecular Properties

Compound Name2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline
PubChem CID131851352
Molecular FormulaC12H11F8NO
Molecular Weight337.21 g/mol
Exact Mass337.07
IUPAC Name2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline
SMILESCCOC(F)(c1ccccc1N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F8NO/c1-2-22-9(13,7-5-3-4-6-8(7)21)10(14,15)11(16,17)12(18,19)20/h3-6H,2,21H2,1H3
InChIKeyNIOKERYKVFUYRO-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.26
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 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline?
The IUPAC name of 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline (CID 131851352) is 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline.
What is the SMILES notation for 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline?
The canonical SMILES for 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline is CCOC(F)(c1ccccc1N)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline?
The InChIKey is NIOKERYKVFUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8NO/c1-2-22-9(13,7-5-3-4-6-8(7)21)10(14,15)11(16,17)12(18,19)20/h3-6H,2,21H2,1H3.
What are the key properties of 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline?
2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline has a molecular weight of 337.21 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-1,2,2,3,3,4,4,4-octafluorobutyl)aniline is sourced from PubChem (CID 131851352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).