tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate

C11H12FIO3 — CID 158323337

IUPACtert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(I)c1O
InChIInChI=1S/C11H12FIO3/c1-11(2,3)16-10(15)6-4-5-7(12)8(13)9(6)14/h4-5,14H,1-3H3
InChIKeyGPCNPFRIXFVGIH-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate

tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate (PubChem CID 158323337) has the molecular formula C11H12FIO3 and a molecular weight of 338.12 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate
PubChem CID158323337
Molecular FormulaC11H12FIO3
Molecular Weight338.12 g/mol
Exact Mass337.98
IUPAC Nametert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(I)c1O
InChIInChI=1S/C11H12FIO3/c1-11(2,3)16-10(15)6-4-5-7(12)8(13)9(6)14/h4-5,14H,1-3H3
InChIKeyGPCNPFRIXFVGIH-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-hydroxy-3-iodophenyl)ethanone
CID 171015937
tert-butyl 2-fluoro-5-sulfanylbenzoate
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tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 69491473
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 2-fluoro-5-isocyanatobenzoate
CID 169355482
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
tert-butyl 3-chloro-2-iodobenzoate
CID 135393983
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate?
The IUPAC name of tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate (CID 158323337) is tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate.
What is the SMILES notation for tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate?
The canonical SMILES for tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate is CC(C)(C)OC(=O)c1ccc(F)c(I)c1O.
What is the InChIKey of tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate?
The InChIKey is GPCNPFRIXFVGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIO3/c1-11(2,3)16-10(15)6-4-5-7(12)8(13)9(6)14/h4-5,14H,1-3H3.
What are the key properties of tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate?
tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate has a molecular weight of 338.12 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate is sourced from PubChem (CID 158323337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).