N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide

C9H15BrF3NO2S — CID 83058670

IUPACN-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC(Br)C1CC1
InChIInChI=1S/C9H15BrF3NO2S/c10-8(7-2-3-7)6-14-17(15,16)5-1-4-9(11,12)13/h7-8,14H,1-6H2
InChIKeyIYZGMLKMFBANLK-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.42
Rot. Bonds7

About N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058670) has the molecular formula C9H15BrF3NO2S and a molecular weight of 338.19 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058670
Molecular FormulaC9H15BrF3NO2S
Molecular Weight338.19 g/mol
Exact Mass337.00
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC(Br)C1CC1
InChIInChI=1S/C9H15BrF3NO2S/c10-8(7-2-3-7)6-14-17(15,16)5-1-4-9(11,12)13/h7-8,14H,1-6H2
InChIKeyIYZGMLKMFBANLK-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.42
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-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058670) is N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC(Br)C1CC1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is IYZGMLKMFBANLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO2S/c10-8(7-2-3-7)6-14-17(15,16)5-1-4-9(11,12)13/h7-8,14H,1-6H2.
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 338.19 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).