2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol

C19H16F8N2O4 — CID 139971359

IUPAC2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol
SMILESNc1ccc(OC2(F)CCC(F)(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(N)c(O)c2)cc1O
InChIInChI=1S/C19H16F8N2O4/c20-15(21)5-6-16(22,32-9-1-3-11(28)13(30)7-9)19(27,18(25,26)17(15,23)24)33-10-2-4-12(29)14(31)8-10/h1-4,7-8,30-31H,5-6,28-29H2
InChIKeyQANQQOAEBYEAFK-UHFFFAOYSA-N
MW488.33 g/mol
LogP4.75
Rot. Bonds4

About 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol

2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol (PubChem CID 139971359) has the molecular formula C19H16F8N2O4 and a molecular weight of 488.33 g/mol. Its IUPAC name is 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol.

Molecular Properties

Compound Name2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol
PubChem CID139971359
Molecular FormulaC19H16F8N2O4
Molecular Weight488.33 g/mol
Exact Mass488.10
IUPAC Name2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol
SMILESNc1ccc(OC2(F)CCC(F)(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(N)c(O)c2)cc1O
InChIInChI=1S/C19H16F8N2O4/c20-15(21)5-6-16(22,32-9-1-3-11(28)13(30)7-9)19(27,18(25,26)17(15,23)24)33-10-2-4-12(29)14(31)8-10/h1-4,7-8,30-31H,5-6,28-29H2
InChIKeyQANQQOAEBYEAFK-UHFFFAOYSA-N
XLogP4.75
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol?
The IUPAC name of 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol (CID 139971359) is 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol.
What is the SMILES notation for 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol?
The canonical SMILES for 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol is Nc1ccc(OC2(F)CCC(F)(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(N)c(O)c2)cc1O.
What is the InChIKey of 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol?
The InChIKey is QANQQOAEBYEAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F8N2O4/c20-15(21)5-6-16(22,32-9-1-3-11(28)13(30)7-9)19(27,18(25,26)17(15,23)24)33-10-2-4-12(29)14(31)8-10/h1-4,7-8,30-31H,5-6,28-29H2.
What are the key properties of 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol?
2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol has a molecular weight of 488.33 g/mol, XLogP of 4.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol is sourced from PubChem (CID 139971359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).