N-(4,4,4-trifluorobutyl)methanesulfonamide

C5H10F3NO2S — CID 79040675

IUPACN-(4,4,4-trifluorobutyl)methanesulfonamide
SMILESCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C5H10F3NO2S/c1-12(10,11)9-4-2-3-5(6,7)8/h9H,2-4H2,1H3
InChIKeyBVZVKQGTMPZXPI-UHFFFAOYSA-N
MW205.20 g/mol
LogP0.88
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)methanesulfonamide

N-(4,4,4-trifluorobutyl)methanesulfonamide (PubChem CID 79040675) has the molecular formula C5H10F3NO2S and a molecular weight of 205.20 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)methanesulfonamide
PubChem CID79040675
Molecular FormulaC5H10F3NO2S
Molecular Weight205.20 g/mol
Exact Mass205.04
IUPAC NameN-(4,4,4-trifluorobutyl)methanesulfonamide
SMILESCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C5H10F3NO2S/c1-12(10,11)9-4-2-3-5(6,7)8/h9H,2-4H2,1H3
InChIKeyBVZVKQGTMPZXPI-UHFFFAOYSA-N
XLogP0.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)methanesulfonamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)methanesulfonamide (CID 79040675) is N-(4,4,4-trifluorobutyl)methanesulfonamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)methanesulfonamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)methanesulfonamide is CS(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of N-(4,4,4-trifluorobutyl)methanesulfonamide?
The InChIKey is BVZVKQGTMPZXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO2S/c1-12(10,11)9-4-2-3-5(6,7)8/h9H,2-4H2,1H3.
What are the key properties of N-(4,4,4-trifluorobutyl)methanesulfonamide?
N-(4,4,4-trifluorobutyl)methanesulfonamide has a molecular weight of 205.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)methanesulfonamide is sourced from PubChem (CID 79040675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).