4-(4-amino-2,3,6-trifluorophenyl)phenol

C12H8F3NO — CID 174494106

IUPAC4-(4-amino-2,3,6-trifluorophenyl)phenol
SMILESNc1cc(F)c(-c2ccc(O)cc2)c(F)c1F
InChIInChI=1S/C12H8F3NO/c13-8-5-9(16)11(14)12(15)10(8)6-1-3-7(17)4-2-6/h1-5,17H,16H2
InChIKeyZXSWKKUFNUXLGY-UHFFFAOYSA-N
MW239.20 g/mol
LogP3.06
Rot. Bonds1

About 4-(4-amino-2,3,6-trifluorophenyl)phenol

4-(4-amino-2,3,6-trifluorophenyl)phenol (PubChem CID 174494106) has the molecular formula C12H8F3NO and a molecular weight of 239.20 g/mol. Its IUPAC name is 4-(4-amino-2,3,6-trifluorophenyl)phenol.

Molecular Properties

Compound Name4-(4-amino-2,3,6-trifluorophenyl)phenol
PubChem CID174494106
Molecular FormulaC12H8F3NO
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name4-(4-amino-2,3,6-trifluorophenyl)phenol
SMILESNc1cc(F)c(-c2ccc(O)cc2)c(F)c1F
InChIInChI=1S/C12H8F3NO/c13-8-5-9(16)11(14)12(15)10(8)6-1-3-7(17)4-2-6/h1-5,17H,16H2
InChIKeyZXSWKKUFNUXLGY-UHFFFAOYSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3,6-trifluorophenyl)phenol?
The IUPAC name of 4-(4-amino-2,3,6-trifluorophenyl)phenol (CID 174494106) is 4-(4-amino-2,3,6-trifluorophenyl)phenol.
What is the SMILES notation for 4-(4-amino-2,3,6-trifluorophenyl)phenol?
The canonical SMILES for 4-(4-amino-2,3,6-trifluorophenyl)phenol is Nc1cc(F)c(-c2ccc(O)cc2)c(F)c1F.
What is the InChIKey of 4-(4-amino-2,3,6-trifluorophenyl)phenol?
The InChIKey is ZXSWKKUFNUXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO/c13-8-5-9(16)11(14)12(15)10(8)6-1-3-7(17)4-2-6/h1-5,17H,16H2.
What are the key properties of 4-(4-amino-2,3,6-trifluorophenyl)phenol?
4-(4-amino-2,3,6-trifluorophenyl)phenol has a molecular weight of 239.20 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3,6-trifluorophenyl)phenol is sourced from PubChem (CID 174494106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).