[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine

C15H27F3N2S — CID 107453836

IUPAC[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
SMILESCC1(C)CCN(C2(CN)CCCC(C(F)(F)F)C2)CCS1
InChIInChI=1S/C15H27F3N2S/c1-13(2)6-7-20(8-9-21-13)14(11-19)5-3-4-12(10-14)15(16,17)18/h12H,3-11,19H2,1-2H3
InChIKeyVBKGOOOXRRGEMJ-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.65
Rot. Bonds2

About [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine

[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine (PubChem CID 107453836) has the molecular formula C15H27F3N2S and a molecular weight of 324.46 g/mol. Its IUPAC name is [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
PubChem CID107453836
Molecular FormulaC15H27F3N2S
Molecular Weight324.46 g/mol
Exact Mass324.18
IUPAC Name[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
SMILESCC1(C)CCN(C2(CN)CCCC(C(F)(F)F)C2)CCS1
InChIInChI=1S/C15H27F3N2S/c1-13(2)6-7-20(8-9-21-13)14(11-19)5-3-4-12(10-14)15(16,17)18/h12H,3-11,19H2,1-2H3
InChIKeyVBKGOOOXRRGEMJ-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1,4-Thiazepan-4-yl)-4-(trifluoromethyl)cyclohexyl]methanamine
CID 64754089
[1-Thiomorpholin-4-yl-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64757603
[1-(3-Methylthiomorpholin-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64757611
[1-(1,4-Thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64757807
[1-(2,6-Dimethylthiomorpholin-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64757811
N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine
CID 64759036
[1-(4-Methylazepan-1-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 64760035
[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
1-(aminomethyl)-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 112658173
1-(aminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 112658617
1-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 115985659

Frequently Asked Questions

What is the IUPAC name of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
The IUPAC name of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine (CID 107453836) is [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
The canonical SMILES for [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine is CC1(C)CCN(C2(CN)CCCC(C(F)(F)F)C2)CCS1.
What is the InChIKey of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
The InChIKey is VBKGOOOXRRGEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2S/c1-13(2)6-7-20(8-9-21-13)14(11-19)5-3-4-12(10-14)15(16,17)18/h12H,3-11,19H2,1-2H3.
What are the key properties of [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine has a molecular weight of 324.46 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine is sourced from PubChem (CID 107453836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).