(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride

C23H27Br2ClF2N2O2 — CID 158384926

IUPAC(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2c(F)cc(Br)cc21.Cl.N[C@@H]1CCc2c(F)cc(Br)cc21
InChIInChI=1S/C14H17BrFNO2.C9H9BrFN.ClH/c1-14(2,3)19-13(18)17-12-5-4-9-10(12)6-8(15)7-11(9)16;10-5-3-7-6(8(11)4-5)1-2-9(7)12;/h6-7,12H,4-5H2,1-3H3,(H,17,18);3-4,9H,1-2,12H2;1H/t12-;9-;/m11./s1
InChIKeyGWGGTQKJJVZKBL-XQGRADOOSA-N
MW596.74 g/mol
LogP7.06
Rot. Bonds1

About (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride

(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride (PubChem CID 158384926) has the molecular formula C23H27Br2ClF2N2O2 and a molecular weight of 596.74 g/mol. Its IUPAC name is (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride
PubChem CID158384926
Molecular FormulaC23H27Br2ClF2N2O2
Molecular Weight596.74 g/mol
Exact Mass594.01
IUPAC Name(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2c(F)cc(Br)cc21.Cl.N[C@@H]1CCc2c(F)cc(Br)cc21
InChIInChI=1S/C14H17BrFNO2.C9H9BrFN.ClH/c1-14(2,3)19-13(18)17-12-5-4-9-10(12)6-8(15)7-11(9)16;10-5-3-7-6(8(11)4-5)1-2-9(7)12;/h6-7,12H,4-5H2,1-3H3,(H,17,18);3-4,9H,1-2,12H2;1H/t12-;9-;/m11./s1
InChIKeyGWGGTQKJJVZKBL-XQGRADOOSA-N
XLogP7.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?
The IUPAC name of (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride (CID 158384926) is (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride.
What is the SMILES notation for (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?
The canonical SMILES for (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1CCc2c(F)cc(Br)cc21.Cl.N[C@@H]1CCc2c(F)cc(Br)cc21.
What is the InChIKey of (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?
The InChIKey is GWGGTQKJJVZKBL-XQGRADOOSA-N. The full InChI is InChI=1S/C14H17BrFNO2.C9H9BrFN.ClH/c1-14(2,3)19-13(18)17-12-5-4-9-10(12)6-8(15)7-11(9)16;10-5-3-7-6(8(11)4-5)1-2-9(7)12;/h6-7,12H,4-5H2,1-3H3,(H,17,18);3-4,9H,1-2,12H2;1H/t12-;9-;/m11./s1.
What are the key properties of (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride?
(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride has a molecular weight of 596.74 g/mol, XLogP of 7.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;hydrochloride is sourced from PubChem (CID 158384926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).