4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline

C33H37FN2O2 — CID 57315593

IUPAC4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline
SMILESCCCCC(CCCCF)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C33H37FN2O2/c1-2-3-22-33(23-4-5-24-34,25-6-14-29(15-7-25)37-31-18-10-27(35)11-19-31)26-8-16-30(17-9-26)38-32-20-12-28(36)13-21-32/h6-21H,2-5,22-24,35-36H2,1H3
InChIKeyYUJZTALMIJZBBD-UHFFFAOYSA-N
MW512.67 g/mol
LogP9.05
Rot. Bonds13

About 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline

4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline (PubChem CID 57315593) has the molecular formula C33H37FN2O2 and a molecular weight of 512.67 g/mol. Its IUPAC name is 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline
PubChem CID57315593
Molecular FormulaC33H37FN2O2
Molecular Weight512.67 g/mol
Exact Mass512.28
IUPAC Name4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline
SMILESCCCCC(CCCCF)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C33H37FN2O2/c1-2-3-22-33(23-4-5-24-34,25-6-14-29(15-7-25)37-31-18-10-27(35)11-19-31)26-8-16-30(17-9-26)38-32-20-12-28(36)13-21-32/h6-21H,2-5,22-24,35-36H2,1H3
InChIKeyYUJZTALMIJZBBD-UHFFFAOYSA-N
XLogP9.05
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[4-(4-aminophenoxy)phenyl]decan-3-yl]phenoxy]aniline
CID 19913250
4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline
CID 56978191
4-[5-(3-aminopropyl)dodecan-5-yl]aniline
CID 56995609
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
1-tert-butyl-4-[4-(4-tert-butylphenyl)octan-4-yl]benzene
CID 174699471
4-(4-aminophenoxy)aniline
CID 161415647
3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
CID 54340762
4-(1,1-dimethoxydecyl)aniline
CID 150019034
4-[4-[1-[4-(4-aminophenoxy)phenyl]-1-cyclohexylbutyl]phenoxy]aniline
CID 70291666
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
15-phenylnonacosan-15-ylbenzene
CID 141310981
4-[4-(4-aminophenoxy)-3-butylphenoxy]aniline
CID 19025155

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline?
The IUPAC name of 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline (CID 57315593) is 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline?
The canonical SMILES for 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline is CCCCC(CCCCF)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline?
The InChIKey is YUJZTALMIJZBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O2/c1-2-3-22-33(23-4-5-24-34,25-6-14-29(15-7-25)37-31-18-10-27(35)11-19-31)26-8-16-30(17-9-26)38-32-20-12-28(36)13-21-32/h6-21H,2-5,22-24,35-36H2,1H3.
What are the key properties of 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline?
4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline has a molecular weight of 512.67 g/mol, XLogP of 9.05, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline is sourced from PubChem (CID 57315593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).