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

C12H9BrF3NO4 — CID 174804391

IUPAC[5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate
SMILESO=C(Nc1cc(Br)ccc1OC(F)(F)F)OC(=O)C1CC1
InChIInChI=1S/C12H9BrF3NO4/c13-7-3-4-9(21-12(14,15)16)8(5-7)17-11(19)20-10(18)6-1-2-6/h3-6H,1-2H2,(H,17,19)
InChIKeyAIKXWNBMJQHOCA-UHFFFAOYSA-N
MW368.11 g/mol
LogP3.83
Rot. Bonds3

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

[5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate (PubChem CID 174804391) has the molecular formula C12H9BrF3NO4 and a molecular weight of 368.11 g/mol. Its IUPAC name is [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate
PubChem CID174804391
Molecular FormulaC12H9BrF3NO4
Molecular Weight368.11 g/mol
Exact Mass366.97
IUPAC Name[5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate
SMILESO=C(Nc1cc(Br)ccc1OC(F)(F)F)OC(=O)C1CC1
InChIInChI=1S/C12H9BrF3NO4/c13-7-3-4-9(21-12(14,15)16)8(5-7)17-11(19)20-10(18)6-1-2-6/h3-6H,1-2H2,(H,17,19)
InChIKeyAIKXWNBMJQHOCA-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.11
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-(trifluoromethyl)phenyl]carbamoyl cyclopropanecarboxylate
CID 174811130
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
(2,4-dibromophenyl) cyclopropanecarboxylate
CID 836257
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
N-(5-bromo-2-methoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 55905383
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
4-bromo-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192846
4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline
CID 103193120
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 103193433

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate?
The IUPAC name of [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate (CID 174804391) is [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate.
What is the SMILES notation for [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate?
The canonical SMILES for [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate is O=C(Nc1cc(Br)ccc1OC(F)(F)F)OC(=O)C1CC1.
What is the InChIKey of [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate?
The InChIKey is AIKXWNBMJQHOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO4/c13-7-3-4-9(21-12(14,15)16)8(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-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate?
[5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate has a molecular weight of 368.11 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate is sourced from PubChem (CID 174804391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).