2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H18F3NO3S — CID 106513393

IUPAC2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCOCCCS(=O)(=O)C(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-8(6-13-7-9(10,11)12)17(14,15)5-3-4-16-2/h8,13H,3-7H2,1-2H3
InChIKeyKOBYDUVFJBCEIS-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.98
Rot. Bonds8

About 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 106513393) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID106513393
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCOCCCS(=O)(=O)C(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-8(6-13-7-9(10,11)12)17(14,15)5-3-4-16-2/h8,13H,3-7H2,1-2H3
InChIKeyKOBYDUVFJBCEIS-UHFFFAOYSA-N
XLogP0.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 106513393) is 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is COCCCS(=O)(=O)C(C)CNCC(F)(F)F.
What is the InChIKey of 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is KOBYDUVFJBCEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c1-8(6-13-7-9(10,11)12)17(14,15)5-3-4-16-2/h8,13H,3-7H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 277.31 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 106513393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).