3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine

C9H17F3N2O2S — CID 43753191

IUPAC3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CCN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-14(7-3-5-17(15,16)6-7)8(2-4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyBHFREXAXAKCIKK-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.38
Rot. Bonds4

About 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine

3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine (PubChem CID 43753191) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
PubChem CID43753191
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CCN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-14(7-3-5-17(15,16)6-7)8(2-4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyBHFREXAXAKCIKK-UHFFFAOYSA-N
XLogP0.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine with MolForge

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Related Compounds

N'-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N,N-diethyl-propane-1,3-diamine hydrochloride
CID 6603363
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
CID 649823
3-((3-(Dimethylamino)propyl)amino)tetrahydrothiophene 1,1-dioxide
CID 3131597
N-[3-[methyl(thiolan-3-yl)amino]propyl]ethanesulfonamide
CID 84592340
2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
CID 122651177
N-[3-(3,3,3-trifluoropropylsulfonyl)propyl]butan-2-amine
CID 151107941
2-N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine
CID 43752768
4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine
CID 43753139
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-4,4,4-trifluorobutan-1-amine
CID 43753172
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

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine (CID 43753191) is 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine is CN(C1CCS(=O)(=O)C1)C(CCN)C(F)(F)F.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The InChIKey is BHFREXAXAKCIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-14(7-3-5-17(15,16)6-7)8(2-4-13)9(10,11)12/h7-8H,2-6,13H2,1H3.
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine has a molecular weight of 274.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 43753191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).