3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

C12H6F13N — CID 14251127

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESNc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H6F13N/c13-7(14,5-2-1-3-6(26)4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2
InChIKeyQSHAXUHMVBEXQL-UHFFFAOYSA-N
MW411.16 g/mol
LogP5.46
Rot. Bonds5

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (PubChem CID 14251127) has the molecular formula C12H6F13N and a molecular weight of 411.16 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
PubChem CID14251127
Molecular FormulaC12H6F13N
Molecular Weight411.16 g/mol
Exact Mass411.03
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESNc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H6F13N/c13-7(14,5-2-1-3-6(26)4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2
InChIKeyQSHAXUHMVBEXQL-UHFFFAOYSA-N
XLogP5.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.16
LogP ≤ 55.46
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 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (CID 14251127) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The InChIKey is QSHAXUHMVBEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F13N/c13-7(14,5-2-1-3-6(26)4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline has a molecular weight of 411.16 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is sourced from PubChem (CID 14251127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).