4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine

C9H17F3N2S — CID 43753139

IUPAC4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine
SMILESCN(C1CCSC1)C(CCN)C(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-14(7-3-5-15-6-7)8(2-4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyNHXYDXABODNNII-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.70
Rot. Bonds4

About 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine

4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine (PubChem CID 43753139) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine
PubChem CID43753139
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine
SMILESCN(C1CCSC1)C(CCN)C(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-14(7-3-5-15-6-7)8(2-4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyNHXYDXABODNNII-UHFFFAOYSA-N
XLogP1.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine
CID 153371148
3,3,3-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)propane-1,2-diamine
CID 43752712
3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
CID 43753191
1,1,1-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)butane-2,3-diamine
CID 61647856
1,1,1-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)pentane-2,3-diamine
CID 61647857
N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62559627
2-N-methyl-2-N-(thiolan-3-yl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 62568969
N-ethyl-1-ethylsulfanyl-5,5,5-trifluoropentan-2-amine
CID 65127530
1-ethylsulfanyl-5,5,5-trifluoro-N-propylpentan-2-amine
CID 65128350
N-ethyl-5,5,5-trifluoro-1-propylsulfanylpentan-2-amine
CID 65128747
5,5,5-trifluoro-N-propyl-1-propylsulfanylpentan-2-amine
CID 65128872
N-ethyl-5,5,5-trifluoro-1-propan-2-ylsulfanylpentan-2-amine
CID 65131549

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine?
The IUPAC name of 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine (CID 43753139) is 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine.
What is the SMILES notation for 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine?
The canonical SMILES for 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine is CN(C1CCSC1)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine?
The InChIKey is NHXYDXABODNNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-14(7-3-5-15-6-7)8(2-4-13)9(10,11)12/h7-8H,2-6,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine?
4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine has a molecular weight of 242.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine is sourced from PubChem (CID 43753139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).