1,2,3-trifluoro-4-methylsulfonylbutan-1-amine

C5H10F3NO2S — CID 175391183

IUPAC1,2,3-trifluoro-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CC(F)C(F)C(N)F
InChIInChI=1S/C5H10F3NO2S/c1-12(10,11)2-3(6)4(7)5(8)9/h3-5H,2,9H2,1H3
InChIKeyFCPLQGSZVYOYEN-UHFFFAOYSA-N
MW205.20 g/mol
LogP-0.04
Rot. Bonds4

About 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine

1,2,3-trifluoro-4-methylsulfonylbutan-1-amine (PubChem CID 175391183) has the molecular formula C5H10F3NO2S and a molecular weight of 205.20 g/mol. Its IUPAC name is 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1,2,3-trifluoro-4-methylsulfonylbutan-1-amine
PubChem CID175391183
Molecular FormulaC5H10F3NO2S
Molecular Weight205.20 g/mol
Exact Mass205.04
IUPAC Name1,2,3-trifluoro-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CC(F)C(F)C(N)F
InChIInChI=1S/C5H10F3NO2S/c1-12(10,11)2-3(6)4(7)5(8)9/h3-5H,2,9H2,1H3
InChIKeyFCPLQGSZVYOYEN-UHFFFAOYSA-N
XLogP-0.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine (CID 175391183) is 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CC(F)C(F)C(N)F.
What is the InChIKey of 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine?
The InChIKey is FCPLQGSZVYOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO2S/c1-12(10,11)2-3(6)4(7)5(8)9/h3-5H,2,9H2,1H3.
What are the key properties of 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine?
1,2,3-trifluoro-4-methylsulfonylbutan-1-amine has a molecular weight of 205.20 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 175391183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).