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

C35H18F24N2O2 — CID 19910090

IUPAC4-[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
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C35H18F24N2O2/c36-26(37,28(40,41)30(44,45)34(54,55)56)21-13-17(60)5-11-23(21)62-19-7-1-15(2-8-19)25(32(48,49)50,33(51,52)53)16-3-9-20(10-4-16)63-24-12-6-18(61)14-22(24)27(38,39)29(42,43)31(46,47)35(57,58)59/h1-14H,60-61H2
InChIKeyLZNCQDVYFHLKKB-UHFFFAOYSA-N
MW954.49 g/mol
LogP13.70
Rot. Bonds12

About 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

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 (PubChem CID 19910090) has the molecular formula C35H18F24N2O2 and a molecular weight of 954.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID19910090
Molecular FormulaC35H18F24N2O2
Molecular Weight954.49 g/mol
Exact Mass954.10
IUPAC Name4-[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
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C35H18F24N2O2/c36-26(37,28(40,41)30(44,45)34(54,55)56)21-13-17(60)5-11-23(21)62-19-7-1-15(2-8-19)25(32(48,49)50,33(51,52)53)16-3-9-20(10-4-16)63-24-12-6-18(61)14-22(24)27(38,39)29(42,43)31(46,47)35(57,58)59/h1-14H,60-61H2
InChIKeyLZNCQDVYFHLKKB-UHFFFAOYSA-N
XLogP13.70
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.49
LogP ≤ 513.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is LZNCQDVYFHLKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18F24N2O2/c36-26(37,28(40,41)30(44,45)34(54,55)56)21-13-17(60)5-11-23(21)62-19-7-1-15(2-8-19)25(32(48,49)50,33(51,52)53)16-3-9-20(10-4-16)63-24-12-6-18(61)14-22(24)27(38,39)29(42,43)31(46,47)35(57,58)59/h1-14H,60-61H2.
What are the key properties of 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?
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 has a molecular weight of 954.49 g/mol, XLogP of 13.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19910090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).