6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine

C12H23F3N2S — CID 116535146

IUPAC6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine
SMILESCN(C1CCSC1)C(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2S/c1-11(9-16,5-3-6-12(13,14)15)17(2)10-4-7-18-8-10/h10H,3-9,16H2,1-2H3
InChIKeyDRLLECHSLOQOJF-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.87
Rot. Bonds6

About 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine

6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine (PubChem CID 116535146) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine.

Molecular Properties

Compound Name6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine
PubChem CID116535146
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine
SMILESCN(C1CCSC1)C(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2S/c1-11(9-16,5-3-6-12(13,14)15)17(2)10-4-7-18-8-10/h10H,3-9,16H2,1-2H3
InChIKeyDRLLECHSLOQOJF-UHFFFAOYSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)pentane-2,3-diamine
CID 61647857
N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine
CID 64753687
N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine
CID 64759036
[5-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 79949744
3-(aminomethyl)-5-methyl-N-(2,2,2-trifluoroethyl)thiolan-3-amine
CID 79950713
1,1-difluoro-N-[(2-methylthiolan-2-yl)methyl]propan-2-amine
CID 102869805
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
CID 107454242
[2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 108424065
3-(aminomethyl)-N-(2,2-difluoroethyl)-2-methylthiolan-3-amine
CID 108424318
(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine
CID 112737310
N'-methyl-N'-(thiolan-3-yl)-3-(trifluoromethyl)pentane-1,5-diamine
CID 112737916
6,6,6-trifluoro-N-[(2-methylthiolan-2-yl)methyl]hexan-2-amine
CID 113533844

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine?
The IUPAC name of 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine (CID 116535146) is 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine.
What is the SMILES notation for 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine?
The canonical SMILES for 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine is CN(C1CCSC1)C(C)(CN)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine?
The InChIKey is DRLLECHSLOQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-11(9-16,5-3-6-12(13,14)15)17(2)10-4-7-18-8-10/h10H,3-9,16H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine?
6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine has a molecular weight of 284.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-N,2-dimethyl-2-N-(thiolan-3-yl)hexane-1,2-diamine is sourced from PubChem (CID 116535146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).