2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene

C12H12BrClF2O — CID 79322341

IUPAC2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene
SMILESCCC(=Cc1cc(Cl)ccc1OC(F)F)CBr
InChIInChI=1S/C12H12BrClF2O/c1-2-8(7-13)5-9-6-10(14)3-4-11(9)17-12(15)16/h3-6,12H,2,7H2,1H3
InChIKeyOHZBZEGLMJKKMG-UHFFFAOYSA-N
MW325.58 g/mol
LogP5.13
Rot. Bonds5

About 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene

2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene (PubChem CID 79322341) has the molecular formula C12H12BrClF2O and a molecular weight of 325.58 g/mol. Its IUPAC name is 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene
PubChem CID79322341
Molecular FormulaC12H12BrClF2O
Molecular Weight325.58 g/mol
Exact Mass323.97
IUPAC Name2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene
SMILESCCC(=Cc1cc(Cl)ccc1OC(F)F)CBr
InChIInChI=1S/C12H12BrClF2O/c1-2-8(7-13)5-9-6-10(14)3-4-11(9)17-12(15)16/h3-6,12H,2,7H2,1H3
InChIKeyOHZBZEGLMJKKMG-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(difluoromethoxy)phenyl]-2-methylprop-2-en-1-amine
CID 79328704
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
CID 79321875
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
2-[(Z)-3-bromo-2-methylprop-1-enyl]-4-chloro-1-fluorobenzene
CID 114867402
[5-chloro-2-(difluoromethoxy)phenyl]boronic acid
CID 75485810
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene
CID 79324290
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
[4-chloro-2-(difluoromethoxy)phenyl]methylidenehydrazine
CID 168529149
5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
2-[(2-bromo-5-chlorophenyl)methylidene]-N-methylbutan-1-amine
CID 79329873

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene?
The IUPAC name of 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene (CID 79322341) is 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene.
What is the SMILES notation for 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene?
The canonical SMILES for 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene is CCC(=Cc1cc(Cl)ccc1OC(F)F)CBr.
What is the InChIKey of 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene?
The InChIKey is OHZBZEGLMJKKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF2O/c1-2-8(7-13)5-9-6-10(14)3-4-11(9)17-12(15)16/h3-6,12H,2,7H2,1H3.
What are the key properties of 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene?
2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene has a molecular weight of 325.58 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene is sourced from PubChem (CID 79322341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).