4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline

C27H20F6N2O2 — CID 22672932

IUPAC4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline
SMILESNc1ccc(Oc2ccccc2C(F)(c2ccccc2Oc2ccc(N)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H20F6N2O2/c28-25(26(29,30)27(31,32)33,21-5-1-3-7-23(21)36-19-13-9-17(34)10-14-19)22-6-2-4-8-24(22)37-20-15-11-18(35)12-16-20/h1-16H,34-35H2
InChIKeyRBPSHHNQSNDDFL-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.85
Rot. Bonds7

About 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline

4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline (PubChem CID 22672932) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline.

Molecular Properties

Compound Name4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline
PubChem CID22672932
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Name4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline
SMILESNc1ccc(Oc2ccccc2C(F)(c2ccccc2Oc2ccc(N)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H20F6N2O2/c28-25(26(29,30)27(31,32)33,21-5-1-3-7-23(21)36-19-13-9-17(34)10-14-19)22-6-2-4-8-24(22)37-20-15-11-18(35)12-16-20/h1-16H,34-35H2
InChIKeyRBPSHHNQSNDDFL-UHFFFAOYSA-N
XLogP7.85
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine
CID 57118558
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719
4-[2-(4-aminophenoxy)-3-(trifluoromethyl)phenoxy]aniline
CID 141214402
4-[4-[4-[2-[2-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338538
4-[3-(4-aminophenoxy)-2-(trifluoromethyl)phenoxy]aniline
CID 18691848
2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
CID 87410989
4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
CID 65483620
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
CID 18793542
4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
4-[4-[2-[4-[4-amino-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 19910090
4-[1-(4-aminophenyl)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]aniline
CID 102043928

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline?
The IUPAC name of 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline (CID 22672932) is 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline.
What is the SMILES notation for 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline?
The canonical SMILES for 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline is Nc1ccc(Oc2ccccc2C(F)(c2ccccc2Oc2ccc(N)cc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline?
The InChIKey is RBPSHHNQSNDDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c28-25(26(29,30)27(31,32)33,21-5-1-3-7-23(21)36-19-13-9-17(34)10-14-19)22-6-2-4-8-24(22)37-20-15-11-18(35)12-16-20/h1-16H,34-35H2.
What are the key properties of 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline?
4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline has a molecular weight of 518.46 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline is sourced from PubChem (CID 22672932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).