N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine

C10H20F3NO2S — CID 86696843

IUPACN-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCCCCC(F)(F)F
InChIInChI=1S/C10H20F3NO2S/c1-14-7-5-9-17(15,16)8-4-2-3-6-10(11,12)13/h14H,2-9H2,1H3
InChIKeyCQMFIJUJZHYMOD-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.13
Rot. Bonds9

About N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine

N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine (PubChem CID 86696843) has the molecular formula C10H20F3NO2S and a molecular weight of 275.34 g/mol. Its IUPAC name is N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine
PubChem CID86696843
Molecular FormulaC10H20F3NO2S
Molecular Weight275.34 g/mol
Exact Mass275.12
IUPAC NameN-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCCCCC(F)(F)F
InChIInChI=1S/C10H20F3NO2S/c1-14-7-5-9-17(15,16)8-4-2-3-6-10(11,12)13/h14H,2-9H2,1H3
InChIKeyCQMFIJUJZHYMOD-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine?
The IUPAC name of N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine (CID 86696843) is N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine is CNCCCS(=O)(=O)CCCCCC(F)(F)F.
What is the InChIKey of N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine?
The InChIKey is CQMFIJUJZHYMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NO2S/c1-14-7-5-9-17(15,16)8-4-2-3-6-10(11,12)13/h14H,2-9H2,1H3.
What are the key properties of N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine?
N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine has a molecular weight of 275.34 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine is sourced from PubChem (CID 86696843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).