N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide

C8H17F3N2O2S — CID 106336415

IUPACN-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCCCC(F)(F)F
InChIInChI=1S/C8H17F3N2O2S/c1-16(14,15)13-7-3-6-12-5-2-4-8(9,10)11/h12-13H,2-7H2,1H3
InChIKeyOUVBUCMKZLBEQD-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.86
Rot. Bonds8

About N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide

N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide (PubChem CID 106336415) has the molecular formula C8H17F3N2O2S and a molecular weight of 262.30 g/mol. Its IUPAC name is N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide
PubChem CID106336415
Molecular FormulaC8H17F3N2O2S
Molecular Weight262.30 g/mol
Exact Mass262.10
IUPAC NameN-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCCCC(F)(F)F
InChIInChI=1S/C8H17F3N2O2S/c1-16(14,15)13-7-3-6-12-5-2-4-8(9,10)11/h12-13H,2-7H2,1H3
InChIKeyOUVBUCMKZLBEQD-UHFFFAOYSA-N
XLogP0.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(pentylamino)propyl]methanesulfonamide
CID 106333021
N-(4,4-dimethylpentyl)methanesulfonamide
CID 20776366
N'-hydroxy-5-[3-(methanesulfonamido)propylamino]-2,2-dimethylpentanimidamide
CID 106339646
N'-tert-butyl-N-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115520149
4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine
CID 115513722
4-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336425
N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
CID 115520274
2,2,2-trifluoro-N-[3-(methanesulfonamido)propyl]acetamide
CID 103637532
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
N-(5,5-dimethylhexyl)methanesulfonamide
CID 20706690
methane;N-[3-(methylamino)propyl]methanesulfonamide
CID 157130304
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide (CID 106336415) is N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNCCCC(F)(F)F.
What is the InChIKey of N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide?
The InChIKey is OUVBUCMKZLBEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O2S/c1-16(14,15)13-7-3-6-12-5-2-4-8(9,10)11/h12-13H,2-7H2,1H3.
What are the key properties of N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide?
N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide has a molecular weight of 262.30 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide is sourced from PubChem (CID 106336415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).