2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline

C10H6F9N — CID 11066887

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
SMILESNc1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9N/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h1-4H,20H2
InChIKeyWYDOVJUQQMYICO-UHFFFAOYSA-N
MW311.15 g/mol
LogP4.19
Rot. Bonds3

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline

2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline (PubChem CID 11066887) has the molecular formula C10H6F9N and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
PubChem CID11066887
Molecular FormulaC10H6F9N
Molecular Weight311.15 g/mol
Exact Mass311.04
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
SMILESNc1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9N/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h1-4H,20H2
InChIKeyWYDOVJUQQMYICO-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline (CID 11066887) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline is Nc1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The InChIKey is WYDOVJUQQMYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F9N/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h1-4H,20H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline has a molecular weight of 311.15 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline is sourced from PubChem (CID 11066887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).