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

C10H12F3NO2S — CID 112594413

IUPAC[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
SMILESCCS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO2S/c1-2-17(15,16)9-4-7(6-14)3-8(5-9)10(11,12)13/h3-5H,2,6,14H2,1H3
InChIKeyMNGJPPAEOHUHDB-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.96
Rot. Bonds3

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

[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 112594413) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
PubChem CID112594413
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
SMILESCCS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO2S/c1-2-17(15,16)9-4-7(6-14)3-8(5-9)10(11,12)13/h3-5H,2,6,14H2,1H3
InChIKeyMNGJPPAEOHUHDB-UHFFFAOYSA-N
XLogP1.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine (CID 112594413) is [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine is CCS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1.
What is the InChIKey of [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is MNGJPPAEOHUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-2-17(15,16)9-4-7(6-14)3-8(5-9)10(11,12)13/h3-5H,2,6,14H2,1H3.
What are the key properties of [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine?
[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 267.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 112594413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).