4-(trifluoromethyl)phenolate

C7H4F3O- — CID 22463448

IUPAC4-(trifluoromethyl)phenolate
SMILES[O-]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H/p-1
InChIKeyBAYGVMXZJBFEMB-UHFFFAOYSA-M
MW161.10 g/mol
LogP1.78
Rot. Bonds

About 4-(trifluoromethyl)phenolate

4-(trifluoromethyl)phenolate (PubChem CID 22463448) has the molecular formula C7H4F3O- and a molecular weight of 161.10 g/mol. Its IUPAC name is 4-(trifluoromethyl)phenolate.

Molecular Properties

Compound Name4-(trifluoromethyl)phenolate
PubChem CID22463448
Molecular FormulaC7H4F3O-
Molecular Weight161.10 g/mol
Exact Mass161.02
IUPAC Name4-(trifluoromethyl)phenolate
SMILES[O-]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H/p-1
InChIKeyBAYGVMXZJBFEMB-UHFFFAOYSA-M
XLogP1.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.10
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)phenolate?
The IUPAC name of 4-(trifluoromethyl)phenolate (CID 22463448) is 4-(trifluoromethyl)phenolate.
What is the SMILES notation for 4-(trifluoromethyl)phenolate?
The canonical SMILES for 4-(trifluoromethyl)phenolate is [O-]c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyl)phenolate?
The InChIKey is BAYGVMXZJBFEMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H/p-1.
What are the key properties of 4-(trifluoromethyl)phenolate?
4-(trifluoromethyl)phenolate has a molecular weight of 161.10 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)phenolate is sourced from PubChem (CID 22463448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).