1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine

C12H21F3N2OS — CID 54981437

IUPAC1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
SMILESO=S1CCC(NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-19(18)6-3-11/h10-11,16H,1-9H2
InChIKeyGARZBQRSYYCUAF-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.37
Rot. Bonds4

About 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine

1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine (PubChem CID 54981437) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
PubChem CID54981437
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
SMILESO=S1CCC(NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-19(18)6-3-11/h10-11,16H,1-9H2
InChIKeyGARZBQRSYYCUAF-UHFFFAOYSA-N
XLogP1.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43757115
N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43780192
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 54927211
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 54927241
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 60856956
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61058873
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 62870916
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 63923614
1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 64629945
N-(1,1-dioxothiolan-3-yl)-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 64852772
4,4-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 79948098
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 79957129

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The IUPAC name of 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine (CID 54981437) is 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine.
What is the SMILES notation for 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The canonical SMILES for 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine is O=S1CCC(NCC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The InChIKey is GARZBQRSYYCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-19(18)6-3-11/h10-11,16H,1-9H2.
What are the key properties of 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine has a molecular weight of 298.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine is sourced from PubChem (CID 54981437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).