2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C12H13FINO4 — CID 171463811

IUPAC2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C(=O)O)cc1I
InChIInChI=1S/C12H13FINO4/c1-12(2,3)19-11(18)15-9-5-7(13)6(10(16)17)4-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)
InChIKeyAXGWUCYKCZCTNB-UHFFFAOYSA-N
MW381.14 g/mol
LogP3.48
Rot. Bonds2

About 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 171463811) has the molecular formula C12H13FINO4 and a molecular weight of 381.14 g/mol. Its IUPAC name is 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID171463811
Molecular FormulaC12H13FINO4
Molecular Weight381.14 g/mol
Exact Mass380.99
IUPAC Name2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C(=O)O)cc1I
InChIInChI=1S/C12H13FINO4/c1-12(2,3)19-11(18)15-9-5-7(13)6(10(16)17)4-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)
InChIKeyAXGWUCYKCZCTNB-UHFFFAOYSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.14
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 171463811) is 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC(C)(C)OC(=O)Nc1cc(F)c(C(=O)O)cc1I.
What is the InChIKey of 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is AXGWUCYKCZCTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FINO4/c1-12(2,3)19-11(18)15-9-5-7(13)6(10(16)17)4-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 381.14 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 171463811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).