3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine

C10H18F2N2O2S — CID 115049969

IUPAC3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
SMILESNC1(C(F)F)CCN(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H18F2N2O2S/c11-9(12)10(13)3-4-14(7-10)8-1-5-17(15,16)6-2-8/h8-9H,1-7,13H2
InChIKeyLLJVYXBEHLFMDZ-UHFFFAOYSA-N
MW268.33 g/mol
LogP0.23
Rot. Bonds2

About 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine

3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (PubChem CID 115049969) has the molecular formula C10H18F2N2O2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
PubChem CID115049969
Molecular FormulaC10H18F2N2O2S
Molecular Weight268.33 g/mol
Exact Mass268.11
IUPAC Name3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
SMILESNC1(C(F)F)CCN(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H18F2N2O2S/c11-9(12)10(13)3-4-14(7-10)8-1-5-17(15,16)6-2-8/h8-9H,1-7,13H2
InChIKeyLLJVYXBEHLFMDZ-UHFFFAOYSA-N
XLogP0.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43780192
1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 54981437
1,1-Dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-amine
CID 55142509
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
2-N-(1,1-dioxothiolan-3-yl)-1,1,1-trifluoro-2-N-methylpentane-2,3-diamine
CID 61647917
1,1-dioxo-N-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]thiolan-3-amine
CID 62574609
1,1-Dioxo-4-[3-(trifluoromethyl)piperidin-1-yl]thiolan-3-amine
CID 62692740
[1,1-Dioxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 63162948
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 63923614
1,1-dioxo-N-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]thiolan-3-amine
CID 65532304
1,1-Dioxo-4-[4-(trifluoromethyl)piperidin-1-yl]thiolan-3-amine
CID 65537986

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The IUPAC name of 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (CID 115049969) is 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine is NC1(C(F)F)CCN(C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The InChIKey is LLJVYXBEHLFMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2S/c11-9(12)10(13)3-4-14(7-10)8-1-5-17(15,16)6-2-8/h8-9H,1-7,13H2.
What are the key properties of 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine has a molecular weight of 268.33 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 115049969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).