(2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate

C13H4F5IO2 — CID 167531220

IUPAC(2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate
SMILESO=C(Oc1cc(F)c(F)c(F)c1F)c1ccc(F)c(I)c1
InChIInChI=1S/C13H4F5IO2/c14-6-2-1-5(3-8(6)19)13(20)21-9-4-7(15)10(16)12(18)11(9)17/h1-4H
InChIKeySSUKRXCTKDKRKR-UHFFFAOYSA-N
MW414.07 g/mol
LogP4.21
Rot. Bonds2

About (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate

(2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate (PubChem CID 167531220) has the molecular formula C13H4F5IO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate.

Molecular Properties

Compound Name(2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate
PubChem CID167531220
Molecular FormulaC13H4F5IO2
Molecular Weight414.07 g/mol
Exact Mass413.92
IUPAC Name(2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate
SMILESO=C(Oc1cc(F)c(F)c(F)c1F)c1ccc(F)c(I)c1
InChIInChI=1S/C13H4F5IO2/c14-6-2-1-5(3-8(6)19)13(20)21-9-4-7(15)10(16)12(18)11(9)17/h1-4H
InChIKeySSUKRXCTKDKRKR-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.07
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Phenyl benzoate
CID 7169
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
p-Hydroxyphenyl benzoate
CID 75549
2-Methoxyphenyl benzoate
CID 68272
4-Methylphenyl 4-methoxybenzoate
CID 12824316
3-Phenylcoumarin
CID 70385
Cresentyl
CID 69193
Diphenyl terephthalate
CID 73757
4-Benzoylphenyl methacrylate
CID 11230895
3-Acetylphenyl benzoate
CID 266111
Phenyl 2-methoxybenzoate
CID 517799

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate?
The IUPAC name of (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate (CID 167531220) is (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate.
What is the SMILES notation for (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate?
The canonical SMILES for (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate is O=C(Oc1cc(F)c(F)c(F)c1F)c1ccc(F)c(I)c1.
What is the InChIKey of (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate?
The InChIKey is SSUKRXCTKDKRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F5IO2/c14-6-2-1-5(3-8(6)19)13(20)21-9-4-7(15)10(16)12(18)11(9)17/h1-4H.
What are the key properties of (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate?
(2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate has a molecular weight of 414.07 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrafluorophenyl) 4-fluoro-3-iodobenzoate is sourced from PubChem (CID 167531220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).