[[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate

C10H11BrFNO2 — CID 175215376

IUPAC[[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate
SMILESC[C@H](NOC(=O)C(F)Br)c1ccccc1
InChIInChI=1S/C10H11BrFNO2/c1-7(8-5-3-2-4-6-8)13-15-10(14)9(11)12/h2-7,9,13H,1H3/t7-,9?/m0/s1
InChIKeyKWAUIZFQHKLDDT-JAVCKPHESA-N
MW276.11 g/mol
LogP2.49
Rot. Bonds4

About [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate

[[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate (PubChem CID 175215376) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate.

Molecular Properties

Compound Name[[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate
PubChem CID175215376
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name[[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate
SMILESC[C@H](NOC(=O)C(F)Br)c1ccccc1
InChIInChI=1S/C10H11BrFNO2/c1-7(8-5-3-2-4-6-8)13-15-10(14)9(11)12/h2-7,9,13H,1H3/t7-,9?/m0/s1
InChIKeyKWAUIZFQHKLDDT-JAVCKPHESA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate?
The IUPAC name of [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate (CID 175215376) is [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate.
What is the SMILES notation for [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate?
The canonical SMILES for [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate is C[C@H](NOC(=O)C(F)Br)c1ccccc1.
What is the InChIKey of [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate?
The InChIKey is KWAUIZFQHKLDDT-JAVCKPHESA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-7(8-5-3-2-4-6-8)13-15-10(14)9(11)12/h2-7,9,13H,1H3/t7-,9?/m0/s1.
What are the key properties of [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate?
[[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate has a molecular weight of 276.11 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-phenylethyl]amino] 2-bromo-2-fluoroacetate is sourced from PubChem (CID 175215376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).