tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate

C17H17FINO2 — CID 154151526

IUPACtert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1Nc1ccc(I)cc1F
InChIInChI=1S/C17H17FINO2/c1-17(2,3)22-16(21)12-6-4-5-7-14(12)20-15-9-8-11(19)10-13(15)18/h4-10,20H,1-3H3
InChIKeyWIPFIFVFEAQCJP-UHFFFAOYSA-N
MW413.23 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate

tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate (PubChem CID 154151526) has the molecular formula C17H17FINO2 and a molecular weight of 413.23 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
PubChem CID154151526
Molecular FormulaC17H17FINO2
Molecular Weight413.23 g/mol
Exact Mass413.03
IUPAC Nametert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1Nc1ccc(I)cc1F
InChIInChI=1S/C17H17FINO2/c1-17(2,3)22-16(21)12-6-4-5-7-14(12)20-15-9-8-11(19)10-13(15)18/h4-10,20H,1-3H3
InChIKeyWIPFIFVFEAQCJP-UHFFFAOYSA-N
XLogP5.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.23
LogP ≤ 55.13
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

2-(2-fluoro-4-iodoanilino)benzoyl azide
CID 174831673
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate
CID 18974691
2-fluoro-6-(2-fluoro-4-iodoanilino)benzoic acid
CID 169274158
N-(2-fluoro-4-iodophenyl)-2-methylbenzamide
CID 17102074
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate
CID 135382834
CID 71111006
CID 71111006
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
1-[2-(2-fluoro-4-methoxyanilino)phenyl]ethanone
CID 82536619
tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 101154818
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate?
The IUPAC name of tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate (CID 154151526) is tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate?
The canonical SMILES for tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate is CC(C)(C)OC(=O)c1ccccc1Nc1ccc(I)cc1F.
What is the InChIKey of tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate?
The InChIKey is WIPFIFVFEAQCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FINO2/c1-17(2,3)22-16(21)12-6-4-5-7-14(12)20-15-9-8-11(19)10-13(15)18/h4-10,20H,1-3H3.
What are the key properties of tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate?
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate has a molecular weight of 413.23 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate is sourced from PubChem (CID 154151526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).