N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide

C11H19BrF3NO2S — CID 113395173

IUPACN-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1CCCCCC1Br
InChIInChI=1S/C11H19BrF3NO2S/c12-9-5-2-1-3-6-10(9)16-19(17,18)8-4-7-11(13,14)15/h9-10,16H,1-8H2
InChIKeyFEZLIVOWZJIZPU-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.34
Rot. Bonds5

About N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 113395173) has the molecular formula C11H19BrF3NO2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID113395173
Molecular FormulaC11H19BrF3NO2S
Molecular Weight366.24 g/mol
Exact Mass365.03
IUPAC NameN-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1CCCCCC1Br
InChIInChI=1S/C11H19BrF3NO2S/c12-9-5-2-1-3-6-10(9)16-19(17,18)8-4-7-11(13,14)15/h9-10,16H,1-8H2
InChIKeyFEZLIVOWZJIZPU-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 113395173) is N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NC1CCCCCC1Br.
What is the InChIKey of N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is FEZLIVOWZJIZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO2S/c12-9-5-2-1-3-6-10(9)16-19(17,18)8-4-7-11(13,14)15/h9-10,16H,1-8H2.
What are the key properties of N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 366.24 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 113395173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).