2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene

C13H16BrF — CID 64909694

IUPAC2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C2CCC(Br)C2C)c1
InChIInChI=1S/C13H16BrF/c1-8-3-6-13(15)11(7-8)10-4-5-12(14)9(10)2/h3,6-7,9-10,12H,4-5H2,1-2H3
InChIKeyNRRBRNGPBKFNEY-UHFFFAOYSA-N
MW271.17 g/mol
LogP4.41
Rot. Bonds1

About 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene

2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene (PubChem CID 64909694) has the molecular formula C13H16BrF and a molecular weight of 271.17 g/mol. Its IUPAC name is 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene
PubChem CID64909694
Molecular FormulaC13H16BrF
Molecular Weight271.17 g/mol
Exact Mass270.04
IUPAC Name2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C2CCC(Br)C2C)c1
InChIInChI=1S/C13H16BrF/c1-8-3-6-13(15)11(7-8)10-4-5-12(14)9(10)2/h3,6-7,9-10,12H,4-5H2,1-2H3
InChIKeyNRRBRNGPBKFNEY-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 54.41
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 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene?
The IUPAC name of 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene (CID 64909694) is 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene is Cc1ccc(F)c(C2CCC(Br)C2C)c1.
What is the InChIKey of 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene?
The InChIKey is NRRBRNGPBKFNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF/c1-8-3-6-13(15)11(7-8)10-4-5-12(14)9(10)2/h3,6-7,9-10,12H,4-5H2,1-2H3.
What are the key properties of 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene?
2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene has a molecular weight of 271.17 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylcyclopentyl)-1-fluoro-4-methylbenzene is sourced from PubChem (CID 64909694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).