4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline

C18H12F12N2 — CID 169274864

IUPAC4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(c2ccc(N)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H12F12N2/c19-13(16(24,25)18(28,29)30,9-1-5-11(31)6-2-9)15(22,23)17(26,27)14(20,21)10-3-7-12(32)8-4-10/h1-8H,31-32H2
InChIKeyYIKXYFTYMUKNPQ-UHFFFAOYSA-N
MW484.28 g/mol
LogP6.28
Rot. Bonds6

About 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline

4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline (PubChem CID 169274864) has the molecular formula C18H12F12N2 and a molecular weight of 484.28 g/mol. Its IUPAC name is 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline.

Molecular Properties

Compound Name4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline
PubChem CID169274864
Molecular FormulaC18H12F12N2
Molecular Weight484.28 g/mol
Exact Mass484.08
IUPAC Name4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(c2ccc(N)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H12F12N2/c19-13(16(24,25)18(28,29)30,9-1-5-11(31)6-2-9)15(22,23)17(26,27)14(20,21)10-3-7-12(32)8-4-10/h1-8H,31-32H2
InChIKeyYIKXYFTYMUKNPQ-UHFFFAOYSA-N
XLogP6.28
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.28
LogP ≤ 56.28
H-Bond Donors ≤ 52
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-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline?
The IUPAC name of 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline (CID 169274864) is 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline.
What is the SMILES notation for 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline?
The canonical SMILES for 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline is Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(c2ccc(N)cc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline?
The InChIKey is YIKXYFTYMUKNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F12N2/c19-13(16(24,25)18(28,29)30,9-1-5-11(31)6-2-9)15(22,23)17(26,27)14(20,21)10-3-7-12(32)8-4-10/h1-8H,31-32H2.
What are the key properties of 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline?
4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline has a molecular weight of 484.28 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminophenyl)-1,1,1,2,2,3,4,4,5,5,6,6-dodecafluorohexan-3-yl]aniline is sourced from PubChem (CID 169274864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).