4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol

C13H8ClF3O2 — CID 88799728

IUPAC4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol
SMILESCc1c(F)c(F)c(Oc2ccc(O)cc2)c(Cl)c1F
InChIInChI=1S/C13H8ClF3O2/c1-6-10(15)9(14)13(12(17)11(6)16)19-8-4-2-7(18)3-5-8/h2-5,18H,1H3
InChIKeyWJJLTQKVHZZVDE-UHFFFAOYSA-N
MW288.65 g/mol
LogP4.56
Rot. Bonds2

About 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol

4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol (PubChem CID 88799728) has the molecular formula C13H8ClF3O2 and a molecular weight of 288.65 g/mol. Its IUPAC name is 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol.

Molecular Properties

Compound Name4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol
PubChem CID88799728
Molecular FormulaC13H8ClF3O2
Molecular Weight288.65 g/mol
Exact Mass288.02
IUPAC Name4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol
SMILESCc1c(F)c(F)c(Oc2ccc(O)cc2)c(Cl)c1F
InChIInChI=1S/C13H8ClF3O2/c1-6-10(15)9(14)13(12(17)11(6)16)19-8-4-2-7(18)3-5-8/h2-5,18H,1H3
InChIKeyWJJLTQKVHZZVDE-UHFFFAOYSA-N
XLogP4.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol?
The IUPAC name of 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol (CID 88799728) is 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol.
What is the SMILES notation for 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol?
The canonical SMILES for 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol is Cc1c(F)c(F)c(Oc2ccc(O)cc2)c(Cl)c1F.
What is the InChIKey of 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol?
The InChIKey is WJJLTQKVHZZVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O2/c1-6-10(15)9(14)13(12(17)11(6)16)19-8-4-2-7(18)3-5-8/h2-5,18H,1H3.
What are the key properties of 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol?
4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol has a molecular weight of 288.65 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol is sourced from PubChem (CID 88799728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).