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

C13H15BrF2O2S — CID 65001618

IUPAC1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
SMILESO=S(=O)(CC1(CBr)CCCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H15BrF2O2S/c14-8-13(5-1-2-6-13)9-19(17,18)12-4-3-10(15)7-11(12)16/h3-4,7H,1-2,5-6,8-9H2
InChIKeyYXEAFBVDKVHWIL-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.69
Rot. Bonds4

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

1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene (PubChem CID 65001618) has the molecular formula C13H15BrF2O2S and a molecular weight of 353.23 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
PubChem CID65001618
Molecular FormulaC13H15BrF2O2S
Molecular Weight353.23 g/mol
Exact Mass351.99
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
SMILESO=S(=O)(CC1(CBr)CCCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H15BrF2O2S/c14-8-13(5-1-2-6-13)9-19(17,18)12-4-3-10(15)7-11(12)16/h3-4,7H,1-2,5-6,8-9H2
InChIKeyYXEAFBVDKVHWIL-UHFFFAOYSA-N
XLogP3.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.69
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)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene
CID 65009748
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)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
1-(2-chloroethylsulfonyl)-2,4-difluorobenzene
CID 43345431
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
CID 115456575
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene
CID 65006643
N-[(1-aminocyclohexyl)methyl]-2,4-difluorobenzenesulfonamide;hydrochloride
CID 119958843

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene (CID 65001618) is 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene is O=S(=O)(CC1(CBr)CCCC1)c1ccc(F)cc1F.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene?
The InChIKey is YXEAFBVDKVHWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2S/c14-8-13(5-1-2-6-13)9-19(17,18)12-4-3-10(15)7-11(12)16/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene?
1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene has a molecular weight of 353.23 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene is sourced from PubChem (CID 65001618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).