[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate

C12H9BrF3NO3 — CID 174811130

IUPAC[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate
SMILESO=C(Nc1cc(Br)ccc1C(F)(F)F)OC(=O)C1CC1
InChIInChI=1S/C12H9BrF3NO3/c13-7-3-4-8(12(14,15)16)9(5-7)17-11(19)20-10(18)6-1-2-6/h3-6H,1-2H2,(H,17,19)
InChIKeyKSNIURINRYZKNN-UHFFFAOYSA-N
MW352.11 g/mol
LogP3.95
Rot. Bonds2

About [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate

[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate (PubChem CID 174811130) has the molecular formula C12H9BrF3NO3 and a molecular weight of 352.11 g/mol. Its IUPAC name is [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate
PubChem CID174811130
Molecular FormulaC12H9BrF3NO3
Molecular Weight352.11 g/mol
Exact Mass350.97
IUPAC Name[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate
SMILESO=C(Nc1cc(Br)ccc1C(F)(F)F)OC(=O)C1CC1
InChIInChI=1S/C12H9BrF3NO3/c13-7-3-4-8(12(14,15)16)9(5-7)17-11(19)20-10(18)6-1-2-6/h3-6H,1-2H2,(H,17,19)
InChIKeyKSNIURINRYZKNN-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate
CID 174804391
4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
CID 107286948
2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 107286522
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
2-[5-bromo-2-(trifluoromethyl)anilino]-1-cyclopropylethanol
CID 107286259
N-[5-bromo-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107286818
5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 107285612
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103515406
methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate
CID 155906730
5-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 107286281
2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 107285600

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate?
The IUPAC name of [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate (CID 174811130) is [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate.
What is the SMILES notation for [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate?
The canonical SMILES for [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate is O=C(Nc1cc(Br)ccc1C(F)(F)F)OC(=O)C1CC1.
What is the InChIKey of [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate?
The InChIKey is KSNIURINRYZKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO3/c13-7-3-4-8(12(14,15)16)9(5-7)17-11(19)20-10(18)6-1-2-6/h3-6H,1-2H2,(H,17,19).
What are the key properties of [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate?
[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate has a molecular weight of 352.11 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate is sourced from PubChem (CID 174811130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).