1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide

C9H10F3NO2S — CID 11118575

IUPAC1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
SMILESO=S(=O)(NCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)16(14,15)13-7-6-8-4-2-1-3-5-8/h1-5,13H,6-7H2
InChIKeyOVQVBOVTPCXVKO-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.67
Rot. Bonds4

About 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide

1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide (PubChem CID 11118575) has the molecular formula C9H10F3NO2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
PubChem CID11118575
Molecular FormulaC9H10F3NO2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
SMILESO=S(=O)(NCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)16(14,15)13-7-6-8-4-2-1-3-5-8/h1-5,13H,6-7H2
InChIKeyOVQVBOVTPCXVKO-UHFFFAOYSA-N
XLogP1.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide (CID 11118575) is 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide is O=S(=O)(NCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide?
The InChIKey is OVQVBOVTPCXVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c10-9(11,12)16(14,15)13-7-6-8-4-2-1-3-5-8/h1-5,13H,6-7H2.
What are the key properties of 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide?
1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide has a molecular weight of 253.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide is sourced from PubChem (CID 11118575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).