[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine

C9H10F3NO2S — CID 112594395

IUPAC[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
SMILESCS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S/c1-16(14,15)8-3-6(5-13)2-7(4-8)9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyMUIXPGZYRCQACO-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.57
Rot. Bonds2

About [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine

[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 112594395) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
PubChem CID112594395
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
SMILESCS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S/c1-16(14,15)8-3-6(5-13)2-7(4-8)9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyMUIXPGZYRCQACO-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine (CID 112594395) is [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine is CS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is MUIXPGZYRCQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-16(14,15)8-3-6(5-13)2-7(4-8)9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 253.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfonyl-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 112594395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).