1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene

C13H16BrF — CID 107003139

IUPAC1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene
SMILESCC1(C)CC1C(Br)Cc1ccccc1F
InChIInChI=1S/C13H16BrF/c1-13(2)8-10(13)11(14)7-9-5-3-4-6-12(9)15/h3-6,10-11H,7-8H2,1-2H3
InChIKeyCXJRHVRYTRQAMM-UHFFFAOYSA-N
MW271.17 g/mol
LogP4.18
Rot. Bonds3

About 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene

1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene (PubChem CID 107003139) has the molecular formula C13H16BrF and a molecular weight of 271.17 g/mol. Its IUPAC name is 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene
PubChem CID107003139
Molecular FormulaC13H16BrF
Molecular Weight271.17 g/mol
Exact Mass270.04
IUPAC Name1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene
SMILESCC1(C)CC1C(Br)Cc1ccccc1F
InChIInChI=1S/C13H16BrF/c1-13(2)8-10(13)11(14)7-9-5-3-4-6-12(9)15/h3-6,10-11H,7-8H2,1-2H3
InChIKeyCXJRHVRYTRQAMM-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-1,2-difluorobenzene
CID 107003154
1-(2-bromo-2-cyclohexylethyl)-2-fluorobenzene
CID 63544199
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-4-chlorobenzene
CID 107003135
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
1-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-2-methylbenzene
CID 107183698
1-[2-(bromomethyl)butyl]-2-fluorobenzene
CID 66041853
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene
CID 107003146
2-[1-bromo-2-(2-fluorophenyl)ethyl]-1,3-difluorobenzene
CID 55224470
2-(2-fluorophenyl)-1-(1-methylcyclohexyl)ethanol
CID 106828868
1-(3-bromo-2-methylpentyl)-2-fluorobenzene
CID 63561092
2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene
CID 107003151
N-[1-(2-fluorophenyl)propan-2-yl]cycloheptanamine
CID 115592320

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene?
The IUPAC name of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene (CID 107003139) is 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene is CC1(C)CC1C(Br)Cc1ccccc1F.
What is the InChIKey of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene?
The InChIKey is CXJRHVRYTRQAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF/c1-13(2)8-10(13)11(14)7-9-5-3-4-6-12(9)15/h3-6,10-11H,7-8H2,1-2H3.
What are the key properties of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene?
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene has a molecular weight of 271.17 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene is sourced from PubChem (CID 107003139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).