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

C10H9F6NO4S2 — CID 87352987

IUPAC1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCc1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO4S2/c11-9(12,13)22(18,19)17(23(20,21)10(14,15)16)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZGZLGTWWMXWDMO-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.23
Rot. Bonds5

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

1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87352987) has the molecular formula C10H9F6NO4S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87352987
Molecular FormulaC10H9F6NO4S2
Molecular Weight385.31 g/mol
Exact Mass384.99
IUPAC Name1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCc1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO4S2/c11-9(12,13)22(18,19)17(23(20,21)10(14,15)16)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZGZLGTWWMXWDMO-UHFFFAOYSA-N
XLogP2.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87352987) is 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(CCc1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is ZGZLGTWWMXWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO4S2/c11-9(12,13)22(18,19)17(23(20,21)10(14,15)16)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 385.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(2-phenylethyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87352987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).