1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide

C9H10F3NO2S — CID 66604459

IUPAC1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccccc1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-7-4-2-3-5-8(7)6-13-16(14,15)9(10,11)12/h2-5,13H,6H2,1H3
InChIKeyKCCKZZHACKORGV-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.93
Rot. Bonds3

About 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide

1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide (PubChem CID 66604459) has the molecular formula C9H10F3NO2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide
PubChem CID66604459
Molecular FormulaC9H10F3NO2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccccc1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-7-4-2-3-5-8(7)6-13-16(14,15)9(10,11)12/h2-5,13H,6H2,1H3
InChIKeyKCCKZZHACKORGV-UHFFFAOYSA-N
XLogP1.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.93
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-methylphenyl)methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide (CID 66604459) is 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide is Cc1ccccc1CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide?
The InChIKey is KCCKZZHACKORGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-7-4-2-3-5-8(7)6-13-16(14,15)9(10,11)12/h2-5,13H,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide?
1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide has a molecular weight of 253.25 g/mol, XLogP of 1.93, 3 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-methylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 66604459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).