1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene

C18H19Br — CID 66887594

IUPAC1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene
SMILESCC1(c2ccccc2)c2ccccc2C(Br)C1(C)C
InChIInChI=1S/C18H19Br/c1-17(2)16(19)14-11-7-8-12-15(14)18(17,3)13-9-5-4-6-10-13/h4-12,16H,1-3H3
InChIKeyZGPRCRHYCMJVIE-UHFFFAOYSA-N
MW315.25 g/mol
LogP5.47
Rot. Bonds1

About 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene

1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene (PubChem CID 66887594) has the molecular formula C18H19Br and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene.

Molecular Properties

Compound Name1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene
PubChem CID66887594
Molecular FormulaC18H19Br
Molecular Weight315.25 g/mol
Exact Mass314.07
IUPAC Name1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene
SMILESCC1(c2ccccc2)c2ccccc2C(Br)C1(C)C
InChIInChI=1S/C18H19Br/c1-17(2)16(19)14-11-7-8-12-15(14)18(17,3)13-9-5-4-6-10-13/h4-12,16H,1-3H3
InChIKeyZGPRCRHYCMJVIE-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.25
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene?
The IUPAC name of 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene (CID 66887594) is 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene.
What is the SMILES notation for 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene?
The canonical SMILES for 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene is CC1(c2ccccc2)c2ccccc2C(Br)C1(C)C.
What is the InChIKey of 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene?
The InChIKey is ZGPRCRHYCMJVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br/c1-17(2)16(19)14-11-7-8-12-15(14)18(17,3)13-9-5-4-6-10-13/h4-12,16H,1-3H3.
What are the key properties of 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene?
1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene has a molecular weight of 315.25 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene is sourced from PubChem (CID 66887594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).