N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H23F3N2O2S — CID 64757406

IUPACN-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(C1CCS(=O)(=O)C1)C1(CN)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2S/c1-18(11-4-6-21(19,20)8-11)12(9-17)5-2-3-10(7-12)13(14,15)16/h10-11H,2-9,17H2,1H3
InChIKeyNXWSQGJXWFXKQZ-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.56
Rot. Bonds3

About N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 64757406) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID64757406
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC NameN-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(C1CCS(=O)(=O)C1)C1(CN)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2S/c1-18(11-4-6-21(19,20)8-11)12(9-17)5-2-3-10(7-12)13(14,15)16/h10-11H,2-9,17H2,1H3
InChIKeyNXWSQGJXWFXKQZ-UHFFFAOYSA-N
XLogP1.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 64757406) is N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(C1CCS(=O)(=O)C1)C1(CN)CCCC(C(F)(F)F)C1.
What is the InChIKey of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is NXWSQGJXWFXKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-18(11-4-6-21(19,20)8-11)12(9-17)5-2-3-10(7-12)13(14,15)16/h10-11H,2-9,17H2,1H3.
What are the key properties of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 328.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 64757406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).