1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene

C11H14BrF — CID 79704131

IUPAC1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(CC(C)CBr)c1
InChIInChI=1S/C11H14BrF/c1-8-3-10(4-9(2)7-12)6-11(13)5-8/h3,5-6,9H,4,7H2,1-2H3
InChIKeyJASBKDRSMFGTCG-UHFFFAOYSA-N
MW245.13 g/mol
LogP3.71
Rot. Bonds3

About 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene

1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene (PubChem CID 79704131) has the molecular formula C11H14BrF and a molecular weight of 245.13 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene
PubChem CID79704131
Molecular FormulaC11H14BrF
Molecular Weight245.13 g/mol
Exact Mass244.03
IUPAC Name1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(CC(C)CBr)c1
InChIInChI=1S/C11H14BrF/c1-8-3-10(4-9(2)7-12)6-11(13)5-8/h3,5-6,9H,4,7H2,1-2H3
InChIKeyJASBKDRSMFGTCG-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 53.71
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

3-(3-bromo-2-methylpropyl)-5-methylpyridine
CID 115375378
3-(3,5-difluorophenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 64666039
2-amino-3-(3-fluoro-5-methylphenyl)propan-1-ol
CID 131115629
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
1-(3-chloro-2-methylpropyl)-3,5-dimethylbenzene
CID 64666954
(2R)-4-(3-fluoro-5-methylphenyl)butan-2-amine
CID 131289439
1-(2-chloropropyl)-3,5-difluorobenzene
CID 126973917
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
ethane;1-fluoro-3,5-dimethylbenzene;propane
CID 143107717
2-(3-bromo-5-fluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 105015396
5-(3,5-difluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 105409747
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene (CID 79704131) is 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene is Cc1cc(F)cc(CC(C)CBr)c1.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene?
The InChIKey is JASBKDRSMFGTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF/c1-8-3-10(4-9(2)7-12)6-11(13)5-8/h3,5-6,9H,4,7H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene?
1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene has a molecular weight of 245.13 g/mol, XLogP of 3.71, 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-methylpropyl)-3-fluoro-5-methylbenzene is sourced from PubChem (CID 79704131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).