1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide

C7H14F3NO3S — CID 165000568

IUPAC1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-6(2)14-5-3-4-11-15(12,13)7(8,9)10/h6,11H,3-5H2,1-2H3
InChIKeyJMSJPLHSDDVXAU-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.24
Rot. Bonds6

About 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide

1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide (PubChem CID 165000568) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide
PubChem CID165000568
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC Name1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c1-6(2)14-5-3-4-11-15(12,13)7(8,9)10/h6,11H,3-5H2,1-2H3
InChIKeyJMSJPLHSDDVXAU-UHFFFAOYSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.24
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 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide (CID 165000568) is 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide is CC(C)OCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide?
The InChIKey is JMSJPLHSDDVXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO3S/c1-6(2)14-5-3-4-11-15(12,13)7(8,9)10/h6,11H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide?
1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide has a molecular weight of 249.25 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(3-propan-2-yloxypropyl)methanesulfonamide is sourced from PubChem (CID 165000568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).