N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine

C12H15F2NO2S — CID 116788690

IUPACN-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H15F2NO2S/c13-12(14,10-4-2-1-3-5-10)9-15-11-6-7-18(16,17)8-11/h1-5,11,15H,6-9H2
InChIKeyXNVJGVUPOYTMBD-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.56
Rot. Bonds4

About N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine

N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine (PubChem CID 116788690) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine
PubChem CID116788690
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC NameN-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H15F2NO2S/c13-12(14,10-4-2-1-3-5-10)9-15-11-6-7-18(16,17)8-11/h1-5,11,15H,6-9H2
InChIKeyXNVJGVUPOYTMBD-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine
CID 116788857
3-[(1,1-dioxothiolan-3-yl)amino]-2,2-difluoropropan-1-ol
CID 104862624
N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
CID 62725078
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(2-methyl-2-thiophen-2-ylpropyl)-1,1-dioxothiolan-3-amine
CID 80526202
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
N-(2,2-difluoro-2-phenylethyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 116789143
N'-(1,1-dioxothiolan-3-yl)-2-phenylacetohydrazide
CID 3805798
3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109026520
(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine
CID 42279062
1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea
CID 75427492
N-(2,2-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 103698424

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine (CID 116788690) is N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC(F)(F)c2ccccc2)C1.
What is the InChIKey of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is XNVJGVUPOYTMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-12(14,10-4-2-1-3-5-10)9-15-11-6-7-18(16,17)8-11/h1-5,11,15H,6-9H2.
What are the key properties of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine?
N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 275.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 116788690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).