1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C12H12BrFN2O3 — CID 113312396

IUPAC1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2O3/c13-8-5-7(14)1-2-9(8)16-11(19)15-6-12(3-4-12)10(17)18/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyARGPSNISYGIRBT-UHFFFAOYSA-N
MW331.14 g/mol
LogP2.57
Rot. Bonds4

About 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312396) has the molecular formula C12H12BrFN2O3 and a molecular weight of 331.14 g/mol. Its IUPAC name is 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312396
Molecular FormulaC12H12BrFN2O3
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2O3/c13-8-5-7(14)1-2-9(8)16-11(19)15-6-12(3-4-12)10(17)18/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyARGPSNISYGIRBT-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107792131
1-[[(4-fluoro-2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434445
1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107791928
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362165
1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451560
1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446301

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 113312396) is 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)Nc1ccc(F)cc1Br.
What is the InChIKey of 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ARGPSNISYGIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O3/c13-8-5-7(14)1-2-9(8)16-11(19)15-6-12(3-4-12)10(17)18/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 331.14 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).