N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C8H16F3NO2S — CID 64586680

IUPACN-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H16F3NO2S/c1-4-7(5-2)12(15(3,13)14)6-8(9,10)11/h7H,4-6H2,1-3H3
InChIKeyDHJNVAUAYBDZAI-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.00
Rot. Bonds5

About N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 64586680) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID64586680
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC NameN-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H16F3NO2S/c1-4-7(5-2)12(15(3,13)14)6-8(9,10)11/h7H,4-6H2,1-3H3
InChIKeyDHJNVAUAYBDZAI-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 64586680) is N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide is CCC(CC)N(CC(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is DHJNVAUAYBDZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c1-4-7(5-2)12(15(3,13)14)6-8(9,10)11/h7H,4-6H2,1-3H3.
What are the key properties of N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 247.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 64586680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).