1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene

C12H13BrF2O2S — CID 65009748

IUPAC1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene
SMILESO=S(=O)(CC1(CBr)CCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H13BrF2O2S/c13-7-12(4-1-5-12)8-18(16,17)11-3-2-9(14)6-10(11)15/h2-3,6H,1,4-5,7-8H2
InChIKeyPCPYKXBFBAYYBO-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.30
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene

1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene (PubChem CID 65009748) has the molecular formula C12H13BrF2O2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene
PubChem CID65009748
Molecular FormulaC12H13BrF2O2S
Molecular Weight339.20 g/mol
Exact Mass337.98
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene
SMILESO=S(=O)(CC1(CBr)CCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H13BrF2O2S/c13-7-12(4-1-5-12)8-18(16,17)11-3-2-9(14)6-10(11)15/h2-3,6H,1,4-5,7-8H2
InChIKeyPCPYKXBFBAYYBO-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
CID 65001618
1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
CID 65005457
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene
CID 65007029
2-[1-[(2,4-difluorophenyl)sulfonylmethyl]cyclopropyl]ethanamine
CID 65494913
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,4-difluorobenzenesulfonamide
CID 113313602
1-(4-bromobutylsulfonyl)-2,4-difluorobenzene
CID 43167546
[3-[(2,4-difluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 64698419
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene
CID 65009324
1-(2-chloroethylsulfonyl)-2,4-difluorobenzene
CID 43345431
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
CID 115456575
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
CID 65008006
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene (CID 65009748) is 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene is O=S(=O)(CC1(CBr)CCC1)c1ccc(F)cc1F.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene?
The InChIKey is PCPYKXBFBAYYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2S/c13-7-12(4-1-5-12)8-18(16,17)11-3-2-9(14)6-10(11)15/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene?
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene has a molecular weight of 339.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene is sourced from PubChem (CID 65009748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).