2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C12H13F2NO4 — CID 122204937

IUPAC2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H13F2NO4/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)
InChIKeyXSCACXKVAVAASA-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.01
Rot. Bonds2

About 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 122204937) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID122204937
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H13F2NO4/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)
InChIKeyXSCACXKVAVAASA-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
CID 177334338
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
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-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 122204937) is 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC(C)(C)OC(=O)Nc1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is XSCACXKVAVAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/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 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 273.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 122204937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).