1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene

C15H22BrFO2S — CID 106734615

IUPAC1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C15H22BrFO2S/c1-15(2,3)20(18,19)9-8-13(11-16)10-12-4-6-14(17)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyIUXCTEMVAWEVRK-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.98
Rot. Bonds6

About 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene

1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene (PubChem CID 106734615) has the molecular formula C15H22BrFO2S and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene
PubChem CID106734615
Molecular FormulaC15H22BrFO2S
Molecular Weight365.31 g/mol
Exact Mass364.05
IUPAC Name1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C15H22BrFO2S/c1-15(2,3)20(18,19)9-8-13(11-16)10-12-4-6-14(17)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyIUXCTEMVAWEVRK-UHFFFAOYSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
CID 106734484
1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene
CID 66042083
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene
CID 106459629
[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-trimethylsilane
CID 106324188
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
CID 106734667
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene
CID 103705360
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
CID 106734381
4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine
CID 106730134

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene (CID 106734615) is 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene is CC(C)(C)S(=O)(=O)CCC(CBr)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene?
The InChIKey is IUXCTEMVAWEVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFO2S/c1-15(2,3)20(18,19)9-8-13(11-16)10-12-4-6-14(17)7-5-12/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene?
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene has a molecular weight of 365.31 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene is sourced from PubChem (CID 106734615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).