1-(3-bromo-2-fluoropropyl)-2-methylbenzene

C10H12BrF — CID 122239723

IUPAC1-(3-bromo-2-fluoropropyl)-2-methylbenzene
SMILESCc1ccccc1CC(F)CBr
InChIInChI=1S/C10H12BrF/c1-8-4-2-3-5-9(8)6-10(12)7-11/h2-5,10H,6-7H2,1H3
InChIKeyXPURIJMAVAXHAV-UHFFFAOYSA-N
MW231.11 g/mol
LogP3.27
Rot. Bonds3

About 1-(3-bromo-2-fluoropropyl)-2-methylbenzene

1-(3-bromo-2-fluoropropyl)-2-methylbenzene (PubChem CID 122239723) has the molecular formula C10H12BrF and a molecular weight of 231.11 g/mol. Its IUPAC name is 1-(3-bromo-2-fluoropropyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-fluoropropyl)-2-methylbenzene
PubChem CID122239723
Molecular FormulaC10H12BrF
Molecular Weight231.11 g/mol
Exact Mass230.01
IUPAC Name1-(3-bromo-2-fluoropropyl)-2-methylbenzene
SMILESCc1ccccc1CC(F)CBr
InChIInChI=1S/C10H12BrF/c1-8-4-2-3-5-9(8)6-10(12)7-11/h2-5,10H,6-7H2,1H3
InChIKeyXPURIJMAVAXHAV-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 53.27
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

2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
1,1-difluoro-3-(2-methylphenyl)propan-2-ol
CID 112699159
1-[(2S)-2-fluoro-5-phenylpentyl]-2-methylbenzene
CID 135061580
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984618
1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
CID 63544372
3-fluoro-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 105449373
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
CID 55222765
3-(3-bromo-2-fluoropropyl)-1H-indole
CID 134163131

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluoropropyl)-2-methylbenzene?
The IUPAC name of 1-(3-bromo-2-fluoropropyl)-2-methylbenzene (CID 122239723) is 1-(3-bromo-2-fluoropropyl)-2-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2-fluoropropyl)-2-methylbenzene?
The canonical SMILES for 1-(3-bromo-2-fluoropropyl)-2-methylbenzene is Cc1ccccc1CC(F)CBr.
What is the InChIKey of 1-(3-bromo-2-fluoropropyl)-2-methylbenzene?
The InChIKey is XPURIJMAVAXHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF/c1-8-4-2-3-5-9(8)6-10(12)7-11/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-(3-bromo-2-fluoropropyl)-2-methylbenzene?
1-(3-bromo-2-fluoropropyl)-2-methylbenzene has a molecular weight of 231.11 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluoropropyl)-2-methylbenzene is sourced from PubChem (CID 122239723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).