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

C11H8F9N — CID 164681997

IUPAC4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
SMILESCc1ccc(N)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H8F9N/c1-5-2-3-7(21)6(4-5)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-4H,21H2,1H3
InChIKeyXEAPKCGZYNTEJO-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.50
Rot. Bonds3

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

4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline (PubChem CID 164681997) has the molecular formula C11H8F9N and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
PubChem CID164681997
Molecular FormulaC11H8F9N
Molecular Weight325.17 g/mol
Exact Mass325.05
IUPAC Name4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
SMILESCc1ccc(N)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H8F9N/c1-5-2-3-7(21)6(4-5)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-4H,21H2,1H3
InChIKeyXEAPKCGZYNTEJO-UHFFFAOYSA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.50
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 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The IUPAC name of 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline (CID 164681997) is 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline.
What is the SMILES notation for 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The canonical SMILES for 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline is Cc1ccc(N)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
The InChIKey is XEAPKCGZYNTEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9N/c1-5-2-3-7(21)6(4-5)8(12,13)9(14,15)10(16,17)11(18,19)20/h2-4H,21H2,1H3.
What are the key properties of 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline?
4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline has a molecular weight of 325.17 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline is sourced from PubChem (CID 164681997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).