4-(1,2,2-trifluoroethenoxy)benzoate

C9H4F3O3- — CID 7171801

IUPAC4-(1,2,2-trifluoroethenoxy)benzoate
SMILESO=C([O-])c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C9H5F3O3/c10-7(11)8(12)15-6-3-1-5(2-4-6)9(13)14/h1-4H,(H,13,14)/p-1
InChIKeyRSARXEGXWPNARA-UHFFFAOYSA-M
MW217.12 g/mol
LogP1.46
Rot. Bonds3

About 4-(1,2,2-trifluoroethenoxy)benzoate

4-(1,2,2-trifluoroethenoxy)benzoate (PubChem CID 7171801) has the molecular formula C9H4F3O3- and a molecular weight of 217.12 g/mol. Its IUPAC name is 4-(1,2,2-trifluoroethenoxy)benzoate.

Molecular Properties

Compound Name4-(1,2,2-trifluoroethenoxy)benzoate
PubChem CID7171801
Molecular FormulaC9H4F3O3-
Molecular Weight217.12 g/mol
Exact Mass217.01
IUPAC Name4-(1,2,2-trifluoroethenoxy)benzoate
SMILESO=C([O-])c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C9H5F3O3/c10-7(11)8(12)15-6-3-1-5(2-4-6)9(13)14/h1-4H,(H,13,14)/p-1
InChIKeyRSARXEGXWPNARA-UHFFFAOYSA-M
XLogP1.46
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate
CID 7158824
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
4-(4-fluorophenoxy)benzoate
CID 7009390
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene
CID 57246237
4-(2-iodopropanoyloxy)benzoate
CID 154609448
azanium;sodium;terephthalate
CID 18352242
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57066483

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,2-trifluoroethenoxy)benzoate?
The IUPAC name of 4-(1,2,2-trifluoroethenoxy)benzoate (CID 7171801) is 4-(1,2,2-trifluoroethenoxy)benzoate.
What is the SMILES notation for 4-(1,2,2-trifluoroethenoxy)benzoate?
The canonical SMILES for 4-(1,2,2-trifluoroethenoxy)benzoate is O=C([O-])c1ccc(OC(F)=C(F)F)cc1.
What is the InChIKey of 4-(1,2,2-trifluoroethenoxy)benzoate?
The InChIKey is RSARXEGXWPNARA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F3O3/c10-7(11)8(12)15-6-3-1-5(2-4-6)9(13)14/h1-4H,(H,13,14)/p-1.
What are the key properties of 4-(1,2,2-trifluoroethenoxy)benzoate?
4-(1,2,2-trifluoroethenoxy)benzoate has a molecular weight of 217.12 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,2-trifluoroethenoxy)benzoate is sourced from PubChem (CID 7171801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).