N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine

C13H17F2NO2S — CID 116788857

IUPACN-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C13H17F2NO2S/c14-13(15,11-4-2-1-3-5-11)10-16-12-6-8-19(17,18)9-7-12/h1-5,12,16H,6-10H2
InChIKeyCHGHSUHJEJGFSC-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.95
Rot. Bonds4

About N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine

N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine (PubChem CID 116788857) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine
PubChem CID116788857
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C13H17F2NO2S/c14-13(15,11-4-2-1-3-5-11)10-16-12-6-8-19(17,18)9-7-12/h1-5,12,16H,6-10H2
InChIKeyCHGHSUHJEJGFSC-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 116788690
N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 116789155
N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
CID 62725078
N-(2,2-difluoro-2-phenylethyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 116789143
N-[2-(4-chlorophenyl)-2,2-difluoroethyl]cyclopropanamine
CID 83108213
[2-[(2,2-difluoro-2-phenylethyl)amino]cyclopentyl]methanol
CID 114178654
[2-[(2,2-difluoro-2-phenylethyl)amino]cyclohexyl]methanol
CID 106361158
N-(2,2-difluoro-2-phenylethyl)-2,2-diethyloxan-4-amine
CID 116789249
N-(2,2-difluoro-2-phenylethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 116789179
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458
N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine (CID 116788857) is N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCC(F)(F)c2ccccc2)CC1.
What is the InChIKey of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine?
The InChIKey is CHGHSUHJEJGFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c14-13(15,11-4-2-1-3-5-11)10-16-12-6-8-19(17,18)9-7-12/h1-5,12,16H,6-10H2.
What are the key properties of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine?
N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothian-4-amine has a molecular weight of 289.35 g/mol, XLogP of 1.95, 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-dioxothian-4-amine is sourced from PubChem (CID 116788857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).