N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline

C12H14F3NO2S — CID 62315285

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESO=S1(=O)CCC(CNc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10-3-1-2-4-11(10)16-7-9-5-6-19(17,18)8-9/h1-4,9,16H,5-8H2
InChIKeyCZJHOIBCYDIPRQ-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.55
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline

N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 62315285) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID62315285
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESO=S1(=O)CCC(CNc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10-3-1-2-4-11(10)16-7-9-5-6-19(17,18)8-9/h1-4,9,16H,5-8H2
InChIKeyCZJHOIBCYDIPRQ-UHFFFAOYSA-N
XLogP2.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline (CID 62315285) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline is O=S1(=O)CCC(CNc2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is CZJHOIBCYDIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)10-3-1-2-4-11(10)16-7-9-5-6-19(17,18)8-9/h1-4,9,16H,5-8H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 293.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 62315285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).