4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline

C34H36F12N2 — CID 172550429

IUPAC4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline
SMILESNc1c(C2CCC2)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C3CCC3)c(N)c(C3CCC3)c2)cc1C1CCC1
InChIInChI=1S/C34H36F12N2/c35-29(36,21-13-23(17-5-1-6-17)27(47)24(14-21)18-7-2-8-18)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)22-15-25(19-9-3-10-19)28(48)26(16-22)20-11-4-12-20/h13-20H,1-12,47-48H2
InChIKeyFWNYOGVJMPGLIX-UHFFFAOYSA-N
MW700.65 g/mol
LogP11.35
Rot. Bonds11

About 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline

4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline (PubChem CID 172550429) has the molecular formula C34H36F12N2 and a molecular weight of 700.65 g/mol. Its IUPAC name is 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline.

Molecular Properties

Compound Name4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline
PubChem CID172550429
Molecular FormulaC34H36F12N2
Molecular Weight700.65 g/mol
Exact Mass700.27
IUPAC Name4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline
SMILESNc1c(C2CCC2)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C3CCC3)c(N)c(C3CCC3)c2)cc1C1CCC1
InChIInChI=1S/C34H36F12N2/c35-29(36,21-13-23(17-5-1-6-17)27(47)24(14-21)18-7-2-8-18)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)22-15-25(19-9-3-10-19)28(48)26(16-22)20-11-4-12-20/h13-20H,1-12,47-48H2
InChIKeyFWNYOGVJMPGLIX-UHFFFAOYSA-N
XLogP11.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.65
LogP ≤ 511.35
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-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline?
The IUPAC name of 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline (CID 172550429) is 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline.
What is the SMILES notation for 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline?
The canonical SMILES for 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline is Nc1c(C2CCC2)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C3CCC3)c(N)c(C3CCC3)c2)cc1C1CCC1.
What is the InChIKey of 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline?
The InChIKey is FWNYOGVJMPGLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F12N2/c35-29(36,21-13-23(17-5-1-6-17)27(47)24(14-21)18-7-2-8-18)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)22-15-25(19-9-3-10-19)28(48)26(16-22)20-11-4-12-20/h13-20H,1-12,47-48H2.
What are the key properties of 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline?
4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline has a molecular weight of 700.65 g/mol, XLogP of 11.35, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-amino-3,5-di(cyclobutyl)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2,6-di(cyclobutyl)aniline is sourced from PubChem (CID 172550429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).