6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine

C12H23F3N2S — CID 116535188

IUPAC6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine
SMILESCC(CN)(CCCC(F)(F)F)N1CCCSCC1
InChIInChI=1S/C12H23F3N2S/c1-11(10-16,4-2-5-12(13,14)15)17-6-3-8-18-9-7-17/h2-10,16H2,1H3
InChIKeyYQDAGUWKPZSUMH-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.88
Rot. Bonds5

About 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine

6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine (PubChem CID 116535188) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine
PubChem CID116535188
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine
SMILESCC(CN)(CCCC(F)(F)F)N1CCCSCC1
InChIInChI=1S/C12H23F3N2S/c1-11(10-16,4-2-5-12(13,14)15)17-6-3-8-18-9-7-17/h2-10,16H2,1H3
InChIKeyYQDAGUWKPZSUMH-UHFFFAOYSA-N
XLogP2.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-Trifluoro-2-(1,4-thiazepan-4-yl)pentan-3-amine
CID 61647864
[1-(1,4-Thiazepan-4-yl)-4-(trifluoromethyl)cyclohexyl]methanamine
CID 64754089
[1-(1,4-Thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64757807
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 107453267
3-(7,7-Dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
CID 107453544
[1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 107453836
[1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-4-(trifluoromethyl)cyclohexyl]methanamine
CID 107453888
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
CID 107454242
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 107456175
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107459659
6,6,6-trifluoro-2-N,2-dimethyl-2-N-(1-methylsulfanylpropan-2-yl)hexane-1,2-diamine
CID 113533891
6,6,6-Trifluoro-2-methyl-2-(2-methylthiomorpholin-4-yl)hexan-1-amine
CID 113533897

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine?
The IUPAC name of 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine (CID 116535188) is 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine is CC(CN)(CCCC(F)(F)F)N1CCCSCC1.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine?
The InChIKey is YQDAGUWKPZSUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-11(10-16,4-2-5-12(13,14)15)17-6-3-8-18-9-7-17/h2-10,16H2,1H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine?
6,6,6-trifluoro-2-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine has a molecular weight of 284.39 g/mol, XLogP of 2.88, 5 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-methyl-2-(1,4-thiazepan-4-yl)hexan-1-amine is sourced from PubChem (CID 116535188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).