(4-iodophenyl) 3,4,5-trifluorobenzoate

C13H6F3IO2 — CID 53433266

IUPAC(4-iodophenyl) 3,4,5-trifluorobenzoate
SMILESO=C(Oc1ccc(I)cc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6F3IO2/c14-10-5-7(6-11(15)12(10)16)13(18)19-9-3-1-8(17)2-4-9/h1-6H
InChIKeyFFSPMKHPLGWJGQ-UHFFFAOYSA-N
MW378.09 g/mol
LogP3.93
Rot. Bonds2

About (4-iodophenyl) 3,4,5-trifluorobenzoate

(4-iodophenyl) 3,4,5-trifluorobenzoate (PubChem CID 53433266) has the molecular formula C13H6F3IO2 and a molecular weight of 378.09 g/mol. Its IUPAC name is (4-iodophenyl) 3,4,5-trifluorobenzoate.

Molecular Properties

Compound Name(4-iodophenyl) 3,4,5-trifluorobenzoate
PubChem CID53433266
Molecular FormulaC13H6F3IO2
Molecular Weight378.09 g/mol
Exact Mass377.94
IUPAC Name(4-iodophenyl) 3,4,5-trifluorobenzoate
SMILESO=C(Oc1ccc(I)cc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6F3IO2/c14-10-5-7(6-11(15)12(10)16)13(18)19-9-3-1-8(17)2-4-9/h1-6H
InChIKeyFFSPMKHPLGWJGQ-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
CID 89257657
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
(4-acetamidophenyl) 4-iodobenzoate
CID 51152655
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
CID 100918018
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
(4-iodophenyl) 3-butoxybenzoate
CID 17086611
(4-iodobenzoyl) 4-iodobenzenecarboperoxoate
CID 141495091
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 3,4,5-trifluorobenzoate?
The IUPAC name of (4-iodophenyl) 3,4,5-trifluorobenzoate (CID 53433266) is (4-iodophenyl) 3,4,5-trifluorobenzoate.
What is the SMILES notation for (4-iodophenyl) 3,4,5-trifluorobenzoate?
The canonical SMILES for (4-iodophenyl) 3,4,5-trifluorobenzoate is O=C(Oc1ccc(I)cc1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (4-iodophenyl) 3,4,5-trifluorobenzoate?
The InChIKey is FFSPMKHPLGWJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3IO2/c14-10-5-7(6-11(15)12(10)16)13(18)19-9-3-1-8(17)2-4-9/h1-6H.
What are the key properties of (4-iodophenyl) 3,4,5-trifluorobenzoate?
(4-iodophenyl) 3,4,5-trifluorobenzoate has a molecular weight of 378.09 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 3,4,5-trifluorobenzoate is sourced from PubChem (CID 53433266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).