5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene

C13H16BrF — CID 65296959

IUPAC5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(C(Br)C2CC2C)cc(C)c1F
InChIInChI=1S/C13H16BrF/c1-7-6-11(7)12(14)10-4-8(2)13(15)9(3)5-10/h4-5,7,11-12H,6H2,1-3H3
InChIKeyVRIBOYURWFSSQZ-UHFFFAOYSA-N
MW271.17 g/mol
LogP4.53
Rot. Bonds2

About 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene

5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene (PubChem CID 65296959) has the molecular formula C13H16BrF and a molecular weight of 271.17 g/mol. Its IUPAC name is 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene
PubChem CID65296959
Molecular FormulaC13H16BrF
Molecular Weight271.17 g/mol
Exact Mass270.04
IUPAC Name5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(C(Br)C2CC2C)cc(C)c1F
InChIInChI=1S/C13H16BrF/c1-7-6-11(7)12(14)10-4-8(2)13(15)9(3)5-10/h4-5,7,11-12H,6H2,1-3H3
InChIKeyVRIBOYURWFSSQZ-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 54.53
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 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene (CID 65296959) is 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene is Cc1cc(C(Br)C2CC2C)cc(C)c1F.
What is the InChIKey of 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The InChIKey is VRIBOYURWFSSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF/c1-7-6-11(7)12(14)10-4-8(2)13(15)9(3)5-10/h4-5,7,11-12H,6H2,1-3H3.
What are the key properties of 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene?
5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene has a molecular weight of 271.17 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 65296959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).