N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide

C10H19BrF3NO2S — CID 107848891

IUPACN-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCCCCBr
InChIInChI=1S/C10H19BrF3NO2S/c11-7-3-1-2-4-8-15-18(16,17)9-5-6-10(12,13)14/h15H,1-9H2
InChIKeyWJYXNMPPYNFALW-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.20
Rot. Bonds10

About N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 107848891) has the molecular formula C10H19BrF3NO2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID107848891
Molecular FormulaC10H19BrF3NO2S
Molecular Weight354.23 g/mol
Exact Mass353.03
IUPAC NameN-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCCCCBr
InChIInChI=1S/C10H19BrF3NO2S/c11-7-3-1-2-4-8-15-18(16,17)9-5-6-10(12,13)14/h15H,1-9H2
InChIKeyWJYXNMPPYNFALW-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.20
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-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 107848891) is N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCCCCCBr.
What is the InChIKey of N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is WJYXNMPPYNFALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF3NO2S/c11-7-3-1-2-4-8-15-18(16,17)9-5-6-10(12,13)14/h15H,1-9H2.
What are the key properties of N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 354.23 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 107848891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).