tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate

C14H17BrFNO2 — CID 134538570

IUPACtert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2c(Br)ccc(F)c21
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-11-7-4-8-9(15)5-6-10(16)12(8)11/h5-6,11H,4,7H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyILCSEFYDDJJSIQ-LLVKDONJSA-N
MW330.20 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 134538570) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID134538570
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nametert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2c(Br)ccc(F)c21
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-11-7-4-8-9(15)5-6-10(16)12(8)11/h5-6,11H,4,7H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyILCSEFYDDJJSIQ-LLVKDONJSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 134538570) is tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCc2c(Br)ccc(F)c21.
What is the InChIKey of tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is ILCSEFYDDJJSIQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-11-7-4-8-9(15)5-6-10(16)12(8)11/h5-6,11H,4,7H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 330.20 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 134538570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).