4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline

C34H24F16N2 — CID 142669913

IUPAC4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline
SMILESNc1ccc(Cc2ccc(C(c3ccc(Cc4ccc(N)cc4)cc3)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H24F16N2/c35-28(36,30(39,40)31(41,42)32(43,44)34(48,49)50)27(29(37,38)33(45,46)47,23-9-1-19(2-10-23)17-21-5-13-25(51)14-6-21)24-11-3-20(4-12-24)18-22-7-15-26(52)16-8-22/h1-16H,17-18,51-52H2
InChIKeyKKSFMKUPTIFDTR-UHFFFAOYSA-N
MW764.55 g/mol
LogP10.62
Rot. Bonds11

About 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline

4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline (PubChem CID 142669913) has the molecular formula C34H24F16N2 and a molecular weight of 764.55 g/mol. Its IUPAC name is 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline
PubChem CID142669913
Molecular FormulaC34H24F16N2
Molecular Weight764.55 g/mol
Exact Mass764.17
IUPAC Name4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline
SMILESNc1ccc(Cc2ccc(C(c3ccc(Cc4ccc(N)cc4)cc3)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H24F16N2/c35-28(36,30(39,40)31(41,42)32(43,44)34(48,49)50)27(29(37,38)33(45,46)47,23-9-1-19(2-10-23)17-21-5-13-25(51)14-6-21)24-11-3-20(4-12-24)18-22-7-15-26(52)16-8-22/h1-16H,17-18,51-52H2
InChIKeyKKSFMKUPTIFDTR-UHFFFAOYSA-N
XLogP10.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.55
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline (CID 142669913) is 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline is Nc1ccc(Cc2ccc(C(c3ccc(Cc4ccc(N)cc4)cc3)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline?
The InChIKey is KKSFMKUPTIFDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F16N2/c35-28(36,30(39,40)31(41,42)32(43,44)34(48,49)50)27(29(37,38)33(45,46)47,23-9-1-19(2-10-23)17-21-5-13-25(51)14-6-21)24-11-3-20(4-12-24)18-22-7-15-26(52)16-8-22/h1-16H,17-18,51-52H2.
What are the key properties of 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline?
4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline has a molecular weight of 764.55 g/mol, XLogP of 10.62, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline is sourced from PubChem (CID 142669913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).