1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene

C14H20BrFO2S — CID 106734667

IUPAC1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CBr)c1cccc(F)c1
InChIInChI=1S/C14H20BrFO2S/c1-14(2,3)19(17,18)8-7-12(10-15)11-5-4-6-13(16)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyBYALHMPGQYLPPQ-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.91
Rot. Bonds5

About 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene

1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene (PubChem CID 106734667) has the molecular formula C14H20BrFO2S and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
PubChem CID106734667
Molecular FormulaC14H20BrFO2S
Molecular Weight351.28 g/mol
Exact Mass350.04
IUPAC Name1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CBr)c1cccc(F)c1
InChIInChI=1S/C14H20BrFO2S/c1-14(2,3)19(17,18)8-7-12(10-15)11-5-4-6-13(16)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyBYALHMPGQYLPPQ-UHFFFAOYSA-N
XLogP3.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.91
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-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
CID 106734651
2-(3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 79440305
4-ethylsulfonyl-2-(3-fluorophenyl)butan-1-ol
CID 79431449
1-(1,5-dibromopentan-3-yl)-3-fluorobenzene
CID 139789232
1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene
CID 79433971
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
1-bromo-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 83086983
2-(3-fluorophenyl)-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
CID 79441196
2-[4-bromo-3-(3-fluorophenyl)butyl]thiophene
CID 79432221
4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine
CID 106730134
(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
CID 106734611
2-(3-fluorophenyl)-5-methylsulfonyl-N-propan-2-ylpentan-1-amine
CID 79440058

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene?
The IUPAC name of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene (CID 106734667) is 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene.
What is the SMILES notation for 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene?
The canonical SMILES for 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene is CC(C)(C)S(=O)(=O)CCC(CBr)c1cccc(F)c1.
What is the InChIKey of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene?
The InChIKey is BYALHMPGQYLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO2S/c1-14(2,3)19(17,18)8-7-12(10-15)11-5-4-6-13(16)9-11/h4-6,9,12H,7-8,10H2,1-3H3.
What are the key properties of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene?
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene has a molecular weight of 351.28 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene is sourced from PubChem (CID 106734667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).