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

C13H23F3N2S — CID 64757807

IUPAC[1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
SMILESNCC1(N2CCCSCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2S/c14-13(15,16)11-3-1-4-12(9-11,10-17)18-5-2-7-19-8-6-18/h11H,1-10,17H2
InChIKeyGLEPVOYCOXJWTD-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.88
Rot. Bonds2

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

[1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine (PubChem CID 64757807) has the molecular formula C13H23F3N2S and a molecular weight of 296.40 g/mol. Its IUPAC name is [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
PubChem CID64757807
Molecular FormulaC13H23F3N2S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC Name[1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
SMILESNCC1(N2CCCSCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2S/c14-13(15,16)11-3-1-4-12(9-11,10-17)18-5-2-7-19-8-6-18/h11H,1-10,17H2
InChIKeyGLEPVOYCOXJWTD-UHFFFAOYSA-N
XLogP2.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
The IUPAC name of [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine (CID 64757807) is [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
The canonical SMILES for [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine is NCC1(N2CCCSCC2)CCCC(C(F)(F)F)C1.
What is the InChIKey of [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
The InChIKey is GLEPVOYCOXJWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2S/c14-13(15,16)11-3-1-4-12(9-11,10-17)18-5-2-7-19-8-6-18/h11H,1-10,17H2.
What are the key properties of [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine?
[1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine has a molecular weight of 296.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)cyclohexyl]methanamine is sourced from PubChem (CID 64757807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).