methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate

C11H11BrFNO3 — CID 87526906

IUPACmethyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(F)Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrFNO3/c1-17-11(16)6-10(15)14(13)7-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyBHPMRVACGRODQU-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.23
Rot. Bonds4

About methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate

methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate (PubChem CID 87526906) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate
PubChem CID87526906
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Namemethyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(F)Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrFNO3/c1-17-11(16)6-10(15)14(13)7-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyBHPMRVACGRODQU-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate (CID 87526906) is methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate is COC(=O)CC(=O)N(F)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate?
The InChIKey is BHPMRVACGRODQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-17-11(16)6-10(15)14(13)7-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate?
methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate has a molecular weight of 304.12 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromophenyl)methyl-fluoroamino]-3-oxopropanoate is sourced from PubChem (CID 87526906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).