N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine

C7H14F3NO2S — CID 86696859

IUPACN-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-11-4-2-5-14(12,13)6-3-7(8,9)10/h11H,2-6H2,1H3
InChIKeyBAXLDPIQADBTNZ-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.96
Rot. Bonds6

About N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine

N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine (PubChem CID 86696859) has the molecular formula C7H14F3NO2S and a molecular weight of 233.25 g/mol. Its IUPAC name is N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine
PubChem CID86696859
Molecular FormulaC7H14F3NO2S
Molecular Weight233.25 g/mol
Exact Mass233.07
IUPAC NameN-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine
SMILESCNCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H14F3NO2S/c1-11-4-2-5-14(12,13)6-3-7(8,9)10/h11H,2-6H2,1H3
InChIKeyBAXLDPIQADBTNZ-UHFFFAOYSA-N
XLogP0.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.96
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-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
The IUPAC name of N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine (CID 86696859) is N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine is CNCCCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
The InChIKey is BAXLDPIQADBTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO2S/c1-11-4-2-5-14(12,13)6-3-7(8,9)10/h11H,2-6H2,1H3.
What are the key properties of N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine?
N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine has a molecular weight of 233.25 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3,3,3-trifluoropropylsulfonyl)propan-1-amine is sourced from PubChem (CID 86696859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).