N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide

C9H15F3N2O2S — CID 82903256

IUPACN-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCN(CCC#N)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-2-14(7-4-6-13)17(15,16)8-3-5-9(10,11)12/h2-5,7-8H2,1H3
InChIKeyPIFDRIMECIFOQA-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.89
Rot. Bonds7

About N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide

N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 82903256) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID82903256
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC NameN-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCN(CCC#N)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-2-14(7-4-6-13)17(15,16)8-3-5-9(10,11)12/h2-5,7-8H2,1H3
InChIKeyPIFDRIMECIFOQA-UHFFFAOYSA-N
XLogP1.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide (CID 82903256) is N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide is CCN(CCC#N)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is PIFDRIMECIFOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-2-14(7-4-6-13)17(15,16)8-3-5-9(10,11)12/h2-5,7-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 272.29 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 82903256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).