1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene

C14H20BrFO2S — CID 106734626

IUPAC1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
SMILESCC(C)S(=O)(=O)CCC(CBr)Cc1cccc(F)c1
InChIInChI=1S/C14H20BrFO2S/c1-11(2)19(17,18)7-6-13(10-15)8-12-4-3-5-14(16)9-12/h3-5,9,11,13H,6-8,10H2,1-2H3
InChIKeyXTKMIMIHQOWYTR-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.59
Rot. Bonds7

About 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene

1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene (PubChem CID 106734626) has the molecular formula C14H20BrFO2S and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
PubChem CID106734626
Molecular FormulaC14H20BrFO2S
Molecular Weight351.28 g/mol
Exact Mass350.04
IUPAC Name1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
SMILESCC(C)S(=O)(=O)CCC(CBr)Cc1cccc(F)c1
InChIInChI=1S/C14H20BrFO2S/c1-11(2)19(17,18)7-6-13(10-15)8-12-4-3-5-14(16)9-12/h3-5,9,11,13H,6-8,10H2,1-2H3
InChIKeyXTKMIMIHQOWYTR-UHFFFAOYSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.59
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-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
CID 106734624
1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
CID 106729560
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734373
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole
CID 103018495
5-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1H-indene
CID 66041314
5-ethylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 65097069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene (CID 106734626) is 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene is CC(C)S(=O)(=O)CCC(CBr)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene?
The InChIKey is XTKMIMIHQOWYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO2S/c1-11(2)19(17,18)7-6-13(10-15)8-12-4-3-5-14(16)9-12/h3-5,9,11,13H,6-8,10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene?
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene has a molecular weight of 351.28 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene is sourced from PubChem (CID 106734626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).