4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline

C28H28F12N2 — CID 172550510

IUPAC4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C)c(N)c(C3CCC3)c2)cc(C2CCC2)c1N
InChIInChI=1S/C28H28F12N2/c1-13-9-17(11-19(21(13)41)15-5-3-6-15)23(29,30)25(33,34)27(37,38)28(39,40)26(35,36)24(31,32)18-10-14(2)22(42)20(12-18)16-7-4-8-16/h9-12,15-16H,3-8,41-42H2,1-2H3
InChIKeyCRSZBJAJKORERZ-UHFFFAOYSA-N
MW620.52 g/mol
LogP9.43
Rot. Bonds9

About 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline

4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline (PubChem CID 172550510) has the molecular formula C28H28F12N2 and a molecular weight of 620.52 g/mol. Its IUPAC name is 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline.

Molecular Properties

Compound Name4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline
PubChem CID172550510
Molecular FormulaC28H28F12N2
Molecular Weight620.52 g/mol
Exact Mass620.21
IUPAC Name4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C)c(N)c(C3CCC3)c2)cc(C2CCC2)c1N
InChIInChI=1S/C28H28F12N2/c1-13-9-17(11-19(21(13)41)15-5-3-6-15)23(29,30)25(33,34)27(37,38)28(39,40)26(35,36)24(31,32)18-10-14(2)22(42)20(12-18)16-7-4-8-16/h9-12,15-16H,3-8,41-42H2,1-2H3
InChIKeyCRSZBJAJKORERZ-UHFFFAOYSA-N
XLogP9.43
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 59.43
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-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline?
The IUPAC name of 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline (CID 172550510) is 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline.
What is the SMILES notation for 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline?
The canonical SMILES for 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C)c(N)c(C3CCC3)c2)cc(C2CCC2)c1N.
What is the InChIKey of 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline?
The InChIKey is CRSZBJAJKORERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F12N2/c1-13-9-17(11-19(21(13)41)15-5-3-6-15)23(29,30)25(33,34)27(37,38)28(39,40)26(35,36)24(31,32)18-10-14(2)22(42)20(12-18)16-7-4-8-16/h9-12,15-16H,3-8,41-42H2,1-2H3.
What are the key properties of 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline?
4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline has a molecular weight of 620.52 g/mol, XLogP of 9.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-amino-3-cyclobutyl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-cyclobutyl-6-methylaniline is sourced from PubChem (CID 172550510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).