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

C7H12F3NO2S — CID 61057655

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESO=S1(=O)CCC(CNCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-3-6-1-2-14(12,13)4-6/h6,11H,1-5H2
InChIKeyAQSHGQOHAXUYIP-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.57
Rot. Bonds3

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

N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 61057655) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID61057655
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESO=S1(=O)CCC(CNCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-3-6-1-2-14(12,13)4-6/h6,11H,1-5H2
InChIKeyAQSHGQOHAXUYIP-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.57
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]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine (CID 61057655) is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine is O=S1(=O)CCC(CNCC(F)(F)F)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is AQSHGQOHAXUYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-3-6-1-2-14(12,13)4-6/h6,11H,1-5H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 231.24 g/mol, XLogP of 0.57, 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]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 61057655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).