3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C12H13BrFNO4 — CID 130755266

IUPAC3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(F)c1C(=O)O
InChIInChI=1S/C12H13BrFNO4/c1-12(2,3)19-11(18)15-7-5-4-6(13)9(14)8(7)10(16)17/h4-5H,1-3H3,(H,15,18)(H,16,17)
InChIKeyJPYFWHHDDFYOFK-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.63
Rot. Bonds2

About 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 130755266) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID130755266
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(F)c1C(=O)O
InChIInChI=1S/C12H13BrFNO4/c1-12(2,3)19-11(18)15-7-5-4-6(13)9(14)8(7)10(16)17/h4-5H,1-3H3,(H,15,18)(H,16,17)
InChIKeyJPYFWHHDDFYOFK-UHFFFAOYSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate
CID 177164481
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
CID 168977146
CID 168977146
tert-butyl N-[4-bromo-2-fluoro-3-(2-fluorophenoxy)phenyl]carbamate
CID 177164471
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate
CID 166541090

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 130755266) is 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC(C)(C)OC(=O)Nc1ccc(Br)c(F)c1C(=O)O.
What is the InChIKey of 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is JPYFWHHDDFYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-12(2,3)19-11(18)15-7-5-4-6(13)9(14)8(7)10(16)17/h4-5H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 334.14 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 130755266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).