N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine

C8H16F3NO2S — CID 86696842

IUPACN-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-12-5-3-7-15(13,14)6-2-4-8(9,10)11/h12H,2-7H2,1H3
InChIKeyDAUFPJLBPMPZQI-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.35
Rot. Bonds7

About N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine

N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine (PubChem CID 86696842) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine
PubChem CID86696842
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC NameN-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-12-5-3-7-15(13,14)6-2-4-8(9,10)11/h12H,2-7H2,1H3
InChIKeyDAUFPJLBPMPZQI-UHFFFAOYSA-N
XLogP1.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 86696847
CID 86696847
CID 15542255
CID 15542255
CID 21714872
CID 21714872
CID 22671175
CID 22671175
CID 57320744
CID 57320744
CID 68001849
CID 68001849
CID 70652558
CID 70652558
CID 86696809
CID 86696809
CID 86696811
CID 86696811
CID 86696821
CID 86696821
CID 86696823
CID 86696823
CID 86696825
CID 86696825

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine?
The IUPAC name of N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine (CID 86696842) is N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine is CNCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine?
The InChIKey is DAUFPJLBPMPZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c1-12-5-3-7-15(13,14)6-2-4-8(9,10)11/h12H,2-7H2,1H3.
What are the key properties of N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine?
N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine has a molecular weight of 247.28 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propan-1-amine is sourced from PubChem (CID 86696842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).