1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C11H8BrF2NO3 — CID 107615292

IUPAC1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C11H8BrF2NO3/c12-5-3-7(14)8(4-6(5)13)15-9(16)11(1-2-11)10(17)18/h3-4H,1-2H2,(H,15,16)(H,17,18)
InChIKeyJAIAUODGKWNJPQ-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.53
Rot. Bonds3

About 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 107615292) has the molecular formula C11H8BrF2NO3 and a molecular weight of 320.09 g/mol. Its IUPAC name is 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID107615292
Molecular FormulaC11H8BrF2NO3
Molecular Weight320.09 g/mol
Exact Mass318.97
IUPAC Name1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C11H8BrF2NO3/c12-5-3-7(14)8(4-6(5)13)15-9(16)11(1-2-11)10(17)18/h3-4H,1-2H2,(H,15,16)(H,17,18)
InChIKeyJAIAUODGKWNJPQ-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 107612177
2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide
CID 107611664
N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide
CID 107611654
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide
CID 107611749
1-[(5-chloro-2-fluoro-4-hydroxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 154871885
1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114002064
2-bromo-N-(4-bromo-2,5-difluorophenyl)acetamide
CID 107610790
1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854347
1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096644
1-[(2-chloro-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103552439

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 107615292) is 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2cc(F)c(Br)cc2F)CC1.
What is the InChIKey of 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JAIAUODGKWNJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO3/c12-5-3-7(14)8(4-6(5)13)15-9(16)11(1-2-11)10(17)18/h3-4H,1-2H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 320.09 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107615292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).