4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline

C18H10F14N2O2 — CID 87342938

IUPAC4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
SMILESNc1ccc(-c2ccc(N)cc2OC(F)(F)C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H10F14N2O2/c19-13(20,15(23,24)25)17(29,30)35-11-5-7(33)1-3-9(11)10-4-2-8(34)6-12(10)36-18(31,32)14(21,22)16(26,27)28/h1-6H,33-34H2
InChIKeyIZESZTIJRAGAQY-UHFFFAOYSA-N
MW552.26 g/mol
LogP6.86
Rot. Bonds7

About 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline

4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline (PubChem CID 87342938) has the molecular formula C18H10F14N2O2 and a molecular weight of 552.26 g/mol. Its IUPAC name is 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline.

Molecular Properties

Compound Name4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
PubChem CID87342938
Molecular FormulaC18H10F14N2O2
Molecular Weight552.26 g/mol
Exact Mass552.05
IUPAC Name4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
SMILESNc1ccc(-c2ccc(N)cc2OC(F)(F)C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H10F14N2O2/c19-13(20,15(23,24)25)17(29,30)35-11-5-7(33)1-3-9(11)10-4-2-8(34)6-12(10)36-18(31,32)14(21,22)16(26,27)28/h1-6H,33-34H2
InChIKeyIZESZTIJRAGAQY-UHFFFAOYSA-N
XLogP6.86
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.26
LogP ≤ 56.86
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-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline?
The IUPAC name of 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline (CID 87342938) is 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline.
What is the SMILES notation for 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline?
The canonical SMILES for 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline is Nc1ccc(-c2ccc(N)cc2OC(F)(F)C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline?
The InChIKey is IZESZTIJRAGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F14N2O2/c19-13(20,15(23,24)25)17(29,30)35-11-5-7(33)1-3-9(11)10-4-2-8(34)6-12(10)36-18(31,32)14(21,22)16(26,27)28/h1-6H,33-34H2.
What are the key properties of 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline?
4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline has a molecular weight of 552.26 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-3-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline is sourced from PubChem (CID 87342938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).