2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H16F3NO2S — CID 114899353

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c1-7(4-13-6-9(10,11)12)8-2-3-16(14,15)5-8/h7-8,13H,2-6H2,1H3
InChIKeyCEQAFKFFAQENDT-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.21
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 114899353) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID114899353
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c1-7(4-13-6-9(10,11)12)8-2-3-16(14,15)5-8/h7-8,13H,2-6H2,1H3
InChIKeyCEQAFKFFAQENDT-UHFFFAOYSA-N
XLogP1.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 55158734
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 55160850
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 61057655
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine
CID 61058644
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62987551
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 63162770
N-[(1,1-dioxothiolan-3-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 64554599
3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 64755065
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 64755080
3-methyl-1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 64758178
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 64758198
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 64759506

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 114899353) is 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is CEQAFKFFAQENDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-7(4-13-6-9(10,11)12)8-2-3-16(14,15)5-8/h7-8,13H,2-6H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 259.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 114899353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).