2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol

C12H9F8NO2 — CID 150898978

IUPAC2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol
SMILESNc1cc(OC2CC(F)(F)C(F)(F)C(F)(F)C2(F)F)ccc1O
InChIInChI=1S/C12H9F8NO2/c13-9(14)4-8(10(15,16)12(19,20)11(9,17)18)23-5-1-2-7(22)6(21)3-5/h1-3,8,22H,4,21H2
InChIKeyKZPMGUDTMNGOFV-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.67
Rot. Bonds2

About 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol

2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol (PubChem CID 150898978) has the molecular formula C12H9F8NO2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol.

Molecular Properties

Compound Name2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol
PubChem CID150898978
Molecular FormulaC12H9F8NO2
Molecular Weight351.19 g/mol
Exact Mass351.05
IUPAC Name2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol
SMILESNc1cc(OC2CC(F)(F)C(F)(F)C(F)(F)C2(F)F)ccc1O
InChIInChI=1S/C12H9F8NO2/c13-9(14)4-8(10(15,16)12(19,20)11(9,17)18)23-5-1-2-7(22)6(21)3-5/h1-3,8,22H,4,21H2
InChIKeyKZPMGUDTMNGOFV-UHFFFAOYSA-N
XLogP3.67
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol?
The IUPAC name of 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol (CID 150898978) is 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol.
What is the SMILES notation for 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol?
The canonical SMILES for 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol is Nc1cc(OC2CC(F)(F)C(F)(F)C(F)(F)C2(F)F)ccc1O.
What is the InChIKey of 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol?
The InChIKey is KZPMGUDTMNGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F8NO2/c13-9(14)4-8(10(15,16)12(19,20)11(9,17)18)23-5-1-2-7(22)6(21)3-5/h1-3,8,22H,4,21H2.
What are the key properties of 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol?
2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol has a molecular weight of 351.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,2,3,3,4,4,5,5-octafluorocyclohexyl)oxyphenol is sourced from PubChem (CID 150898978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).