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

C16H12F6N2O4 — CID 139934630

IUPAC2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol
SMILESNc1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(N)c(O)c2)cc1O
InChIInChI=1S/C16H12F6N2O4/c17-13(18)14(19,20)16(22,28-8-2-4-10(24)12(26)6-8)15(13,21)27-7-1-3-9(23)11(25)5-7/h1-6,25-26H,23-24H2
InChIKeyOWRJALLYNFGSNJ-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.34
Rot. Bonds4

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

2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol (PubChem CID 139934630) has the molecular formula C16H12F6N2O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol.

Molecular Properties

Compound Name2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol
PubChem CID139934630
Molecular FormulaC16H12F6N2O4
Molecular Weight410.27 g/mol
Exact Mass410.07
IUPAC Name2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol
SMILESNc1ccc(OC2(F)C(F)(F)C(F)(F)C2(F)Oc2ccc(N)c(O)c2)cc1O
InChIInChI=1S/C16H12F6N2O4/c17-13(18)14(19,20)16(22,28-8-2-4-10(24)12(26)6-8)15(13,21)27-7-1-3-9(23)11(25)5-7/h1-6,25-26H,23-24H2
InChIKeyOWRJALLYNFGSNJ-UHFFFAOYSA-N
XLogP3.34
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.34
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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Related Compounds

2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4,5,5-octafluorocycloheptyl]oxyphenol
CID 139971359
2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-3,4,5,6-tetrafluorophenoxy]phenol
CID 139971174
(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate
CID 145133323
4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol
CID 155313256
5-amino-2-(4-amino-3-hydroxyphenoxy)phenol
CID 66776227
4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate
CID 7158824
2-amino-5-[[4-(trifluoromethyl)phenoxy]methyl]phenol
CID 117220491
2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol
CID 139971034
2-amino-5-(oxiran-2-ylmethoxy)phenol
CID 142227282
3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride
CID 141051377
2-amino-5-[1-(4-aminophenoxy)propoxy]phenol
CID 90980349
fluoro 4-amino-3-hydroxybenzoate
CID 144796447

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol?
The IUPAC name of 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol (CID 139934630) is 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol.
What is the SMILES notation for 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol?
The canonical SMILES for 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol is Nc1ccc(OC2(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-hexafluorocyclobutyl]oxyphenol?
The InChIKey is OWRJALLYNFGSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O4/c17-13(18)14(19,20)16(22,28-8-2-4-10(24)12(26)6-8)15(13,21)27-7-1-3-9(23)11(25)5-7/h1-6,25-26H,23-24H2.
What are the key properties of 2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol?
2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxyphenol has a molecular weight of 410.27 g/mol, XLogP of 3.34, 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-hexafluorocyclobutyl]oxyphenol is sourced from PubChem (CID 139934630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).