N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide

C8H15BrF3NO2S — CID 106846749

IUPACN-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCCBr
InChIInChI=1S/C8H15BrF3NO2S/c9-5-1-2-6-13-16(14,15)7-3-4-8(10,11)12/h13H,1-7H2
InChIKeyBTJCFNPWGIPFRV-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.42
Rot. Bonds8

About N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 106846749) has the molecular formula C8H15BrF3NO2S and a molecular weight of 326.18 g/mol. Its IUPAC name is N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID106846749
Molecular FormulaC8H15BrF3NO2S
Molecular Weight326.18 g/mol
Exact Mass325.00
IUPAC NameN-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCCBr
InChIInChI=1S/C8H15BrF3NO2S/c9-5-1-2-6-13-16(14,15)7-3-4-8(10,11)12/h13H,1-7H2
InChIKeyBTJCFNPWGIPFRV-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 106846749) is N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is BTJCFNPWGIPFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrF3NO2S/c9-5-1-2-6-13-16(14,15)7-3-4-8(10,11)12/h13H,1-7H2.
What are the key properties of N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 326.18 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 106846749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).