3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H12BrF2NO3 — CID 65468324

IUPAC3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H12BrF2NO3/c1-13(2)8(9(13)12(19)20)11(18)17-10-6(15)3-5(14)4-7(10)16/h3-4,8-9H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXCAOCPUUWCDMRE-UHFFFAOYSA-N
MW348.14 g/mol
LogP3.02
Rot. Bonds3

About 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 65468324) has the molecular formula C13H12BrF2NO3 and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID65468324
Molecular FormulaC13H12BrF2NO3
Molecular Weight348.14 g/mol
Exact Mass347.00
IUPAC Name3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H12BrF2NO3/c1-13(2)8(9(13)12(19)20)11(18)17-10-6(15)3-5(14)4-7(10)16/h3-4,8-9H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXCAOCPUUWCDMRE-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 65468324) is 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XCAOCPUUWCDMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO3/c1-13(2)8(9(13)12(19)20)11(18)17-10-6(15)3-5(14)4-7(10)16/h3-4,8-9H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 348.14 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 65468324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).