2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene

C12H13Br2F — CID 102642170

IUPAC2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
SMILESC=CC(C)(CBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13Br2F/c1-3-12(2,8-13)7-9-4-5-11(15)10(14)6-9/h3-6H,1,7-8H2,2H3
InChIKeyVFDSRSBUWWJRGX-UHFFFAOYSA-N
MW336.04 g/mol
LogP4.72
Rot. Bonds4

About 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene

2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene (PubChem CID 102642170) has the molecular formula C12H13Br2F and a molecular weight of 336.04 g/mol. Its IUPAC name is 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
PubChem CID102642170
Molecular FormulaC12H13Br2F
Molecular Weight336.04 g/mol
Exact Mass333.94
IUPAC Name2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
SMILESC=CC(C)(CBr)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13Br2F/c1-3-12(2,8-13)7-9-4-5-11(15)10(14)6-9/h3-6H,1,7-8H2,2H3
InChIKeyVFDSRSBUWWJRGX-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.04
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[2-(chloromethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102641977
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,3-difluorobenzene
CID 102642184
4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
CID 79453796
1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene
CID 102642227
2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
CID 79446093
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62723478
1-(3-bromo-4-fluorophenyl)-2-(2-bromophenyl)propan-2-amine
CID 63408536
3-(3-bromo-4-fluorophenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83148247
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999
1-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 63273009

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene?
The IUPAC name of 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene (CID 102642170) is 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene is C=CC(C)(CBr)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene?
The InChIKey is VFDSRSBUWWJRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2F/c1-3-12(2,8-13)7-9-4-5-11(15)10(14)6-9/h3-6H,1,7-8H2,2H3.
What are the key properties of 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene?
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene has a molecular weight of 336.04 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene is sourced from PubChem (CID 102642170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).