tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate

C15H19BrFNO2 — CID 91127092

IUPACtert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(F)CCc2cc(Br)ccc21
InChIInChI=1S/C15H19BrFNO2/c1-14(2,3)20-13(19)18(4)15(17)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3
InChIKeyXHDUQSWYIRXWKH-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.38
Rot. Bonds1

About tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate

tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate (PubChem CID 91127092) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate
PubChem CID91127092
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Nametert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(F)CCc2cc(Br)ccc21
InChIInChI=1S/C15H19BrFNO2/c1-14(2,3)20-13(19)18(4)15(17)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3
InChIKeyXHDUQSWYIRXWKH-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate (CID 91127092) is tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1(F)CCc2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate?
The InChIKey is XHDUQSWYIRXWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-14(2,3)20-13(19)18(4)15(17)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate?
tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate has a molecular weight of 344.22 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)-N-methylcarbamate is sourced from PubChem (CID 91127092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).