3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

C8H16F3NO3S — CID 61490721

IUPAC3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCS(=O)(=O)CCCNCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-16(13,14)6-2-3-12-4-5-15-7-8(9,10)11/h12H,2-7H2,1H3
InChIKeyDQKXGQHZHOTCEM-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.59
Rot. Bonds8

About 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 61490721) has the molecular formula C8H16F3NO3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID61490721
Molecular FormulaC8H16F3NO3S
Molecular Weight263.28 g/mol
Exact Mass263.08
IUPAC Name3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCS(=O)(=O)CCCNCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-16(13,14)6-2-3-12-4-5-15-7-8(9,10)11/h12H,2-7H2,1H3
InChIKeyDQKXGQHZHOTCEM-UHFFFAOYSA-N
XLogP0.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.59
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 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 61490721) is 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CS(=O)(=O)CCCNCCOCC(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is DQKXGQHZHOTCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO3S/c1-16(13,14)6-2-3-12-4-5-15-7-8(9,10)11/h12H,2-7H2,1H3.
What are the key properties of 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 263.28 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 61490721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).