4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline

C22H10F22N2O4 — CID 87532325

IUPAC4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline
SMILESNc1ccc(-c2ccc(N)cc2OC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c(OC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C22H10F22N2O4/c23-13(15(25,26)27,16(28,29)30)49-21(41,42)19(37,38)47-11-5-7(45)1-3-9(11)10-4-2-8(46)6-12(10)48-20(39,40)22(43,44)50-14(24,17(31,32)33)18(34,35)36/h1-6H,45-46H2
InChIKeyKHLNHSGOPLOYHK-UHFFFAOYSA-N
MW784.29 g/mol
LogP9.26
Rot. Bonds11

About 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline

4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline (PubChem CID 87532325) has the molecular formula C22H10F22N2O4 and a molecular weight of 784.29 g/mol. Its IUPAC name is 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline.

Molecular Properties

Compound Name4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline
PubChem CID87532325
Molecular FormulaC22H10F22N2O4
Molecular Weight784.29 g/mol
Exact Mass784.03
IUPAC Name4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline
SMILESNc1ccc(-c2ccc(N)cc2OC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c(OC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C22H10F22N2O4/c23-13(15(25,26)27,16(28,29)30)49-21(41,42)19(37,38)47-11-5-7(45)1-3-9(11)10-4-2-8(46)6-12(10)48-20(39,40)22(43,44)50-14(24,17(31,32)33)18(34,35)36/h1-6H,45-46H2
InChIKeyKHLNHSGOPLOYHK-UHFFFAOYSA-N
XLogP9.26
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.29
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline?
The IUPAC name of 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline (CID 87532325) is 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline.
What is the SMILES notation for 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline?
The canonical SMILES for 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline is Nc1ccc(-c2ccc(N)cc2OC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c(OC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline?
The InChIKey is KHLNHSGOPLOYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F22N2O4/c23-13(15(25,26)27,16(28,29)30)49-21(41,42)19(37,38)47-11-5-7(45)1-3-9(11)10-4-2-8(46)6-12(10)48-20(39,40)22(43,44)50-14(24,17(31,32)33)18(34,35)36/h1-6H,45-46H2.
What are the key properties of 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline?
4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline has a molecular weight of 784.29 g/mol, XLogP of 9.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]phenyl]-3-[1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethoxy]aniline is sourced from PubChem (CID 87532325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).