[(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate

C10H9BrFNO2 — CID 175392880

IUPAC[(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate
SMILESN[C@]1(OC=O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C10H9BrFNO2/c11-8-2-1-7-6(9(8)12)3-4-10(7,13)15-5-14/h1-2,5H,3-4,13H2/t10-/m0/s1
InChIKeyRBXYVFCVMHUGHC-JTQLQIEISA-N
MW274.09 g/mol
LogP1.82
Rot. Bonds2

About [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate

[(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate (PubChem CID 175392880) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate.

Molecular Properties

Compound Name[(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate
PubChem CID175392880
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name[(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate
SMILESN[C@]1(OC=O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C10H9BrFNO2/c11-8-2-1-7-6(9(8)12)3-4-10(7,13)15-5-14/h1-2,5H,3-4,13H2/t10-/m0/s1
InChIKeyRBXYVFCVMHUGHC-JTQLQIEISA-N
XLogP1.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate?
The IUPAC name of [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate (CID 175392880) is [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate.
What is the SMILES notation for [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate?
The canonical SMILES for [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate is N[C@]1(OC=O)CCc2c1ccc(Br)c2F.
What is the InChIKey of [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate?
The InChIKey is RBXYVFCVMHUGHC-JTQLQIEISA-N. The full InChI is InChI=1S/C10H9BrFNO2/c11-8-2-1-7-6(9(8)12)3-4-10(7,13)15-5-14/h1-2,5H,3-4,13H2/t10-/m0/s1.
What are the key properties of [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate?
[(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate has a molecular weight of 274.09 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-amino-5-bromo-4-fluoro-2,3-dihydroinden-1-yl] formate is sourced from PubChem (CID 175392880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).