(1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene

C13H17Br — CID 129411437

IUPAC(1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene
SMILESCC(C)(C)[C@@H]1CCc2c(Br)cccc21
InChIInChI=1S/C13H17Br/c1-13(2,3)11-8-7-10-9(11)5-4-6-12(10)14/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyHOODEZXWIYNQJA-LLVKDONJSA-N
MW253.18 g/mol
LogP4.53
Rot. Bonds

About (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene

(1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene (PubChem CID 129411437) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene
PubChem CID129411437
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name(1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene
SMILESCC(C)(C)[C@@H]1CCc2c(Br)cccc21
InChIInChI=1S/C13H17Br/c1-13(2,3)11-8-7-10-9(11)5-4-6-12(10)14/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyHOODEZXWIYNQJA-LLVKDONJSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene?
The IUPAC name of (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene (CID 129411437) is (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene.
What is the SMILES notation for (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene?
The canonical SMILES for (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene is CC(C)(C)[C@@H]1CCc2c(Br)cccc21.
What is the InChIKey of (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene?
The InChIKey is HOODEZXWIYNQJA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17Br/c1-13(2,3)11-8-7-10-9(11)5-4-6-12(10)14/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene?
(1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene has a molecular weight of 253.18 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-bromo-1-tert-butyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 129411437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).