2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline

C29H24F6N2O2 — CID 87683846

IUPAC2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline
SMILESNc1ccccc1Oc1cccc(CC(F)(Cc2cccc(Oc3ccccc3N)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C29H24F6N2O2/c30-27(28(31,32)29(33,34)35,17-19-7-5-9-21(15-19)38-25-13-3-1-11-23(25)36)18-20-8-6-10-22(16-20)39-26-14-4-2-12-24(26)37/h1-16H,17-18,36-37H2
InChIKeyDBGGRYYHPZFEBM-UHFFFAOYSA-N
MW546.51 g/mol
LogP8.13
Rot. Bonds9

About 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline

2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline (PubChem CID 87683846) has the molecular formula C29H24F6N2O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline.

Molecular Properties

Compound Name2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline
PubChem CID87683846
Molecular FormulaC29H24F6N2O2
Molecular Weight546.51 g/mol
Exact Mass546.17
IUPAC Name2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline
SMILESNc1ccccc1Oc1cccc(CC(F)(Cc2cccc(Oc3ccccc3N)c2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C29H24F6N2O2/c30-27(28(31,32)29(33,34)35,17-19-7-5-9-21(15-19)38-25-13-3-1-11-23(25)36)18-20-8-6-10-22(16-20)39-26-14-4-2-12-24(26)37/h1-16H,17-18,36-37H2
InChIKeyDBGGRYYHPZFEBM-UHFFFAOYSA-N
XLogP8.13
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline
CID 69081227
2-[4-[3-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338470
2-[3-(methoxymethyl)phenoxy]-5-(trifluoromethyl)aniline
CID 63986344
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
2-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
CID 139854943
2-methyl-3-phenoxyaniline;hydrochloride
CID 142758143
1-[3-(2-aminophenoxy)phenyl]ethanone
CID 154186967
2-[2-[4-[2-(2-aminophenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 22338373
2-[2-[(3-methoxyphenyl)methoxy]ethoxy]aniline
CID 43366089
4-(3-ethylphenoxy)-2-propoxyaniline
CID 63676136
2-(3-ethylphenoxy)-6-fluoroaniline
CID 54920607
2-[4-(trifluoromethylsulfanyl)phenoxy]aniline
CID 54772422

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline?
The IUPAC name of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline (CID 87683846) is 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline.
What is the SMILES notation for 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline?
The canonical SMILES for 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline is Nc1ccccc1Oc1cccc(CC(F)(Cc2cccc(Oc3ccccc3N)c2)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline?
The InChIKey is DBGGRYYHPZFEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O2/c30-27(28(31,32)29(33,34)35,17-19-7-5-9-21(15-19)38-25-13-3-1-11-23(25)36)18-20-8-6-10-22(16-20)39-26-14-4-2-12-24(26)37/h1-16H,17-18,36-37H2.
What are the key properties of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline?
2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline has a molecular weight of 546.51 g/mol, XLogP of 8.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline is sourced from PubChem (CID 87683846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).