N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide

C9H17BrF3NO2S — CID 107322999

IUPACN-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCCCBr
InChIInChI=1S/C9H17BrF3NO2S/c10-6-2-1-3-7-14-17(15,16)8-4-5-9(11,12)13/h14H,1-8H2
InChIKeyBAYNKNHBXVJFLJ-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.81
Rot. Bonds9

About N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 107322999) has the molecular formula C9H17BrF3NO2S and a molecular weight of 340.21 g/mol. Its IUPAC name is N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID107322999
Molecular FormulaC9H17BrF3NO2S
Molecular Weight340.21 g/mol
Exact Mass339.01
IUPAC NameN-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCCCBr
InChIInChI=1S/C9H17BrF3NO2S/c10-6-2-1-3-7-14-17(15,16)8-4-5-9(11,12)13/h14H,1-8H2
InChIKeyBAYNKNHBXVJFLJ-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.81
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-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 107322999) is N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCCCCBr.
What is the InChIKey of N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is BAYNKNHBXVJFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3NO2S/c10-6-2-1-3-7-14-17(15,16)8-4-5-9(11,12)13/h14H,1-8H2.
What are the key properties of N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 340.21 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 107322999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).