N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine

C13H23F3N2S — CID 64753687

IUPACN-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine
SMILESCN(C1CCSC1)C1(CN)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2S/c1-18(11-4-7-19-8-11)12(9-17)5-2-10(3-6-12)13(14,15)16/h10-11H,2-9,17H2,1H3
InChIKeyARHRCTVOJCISFP-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.87
Rot. Bonds3

About N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine

N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine (PubChem CID 64753687) has the molecular formula C13H23F3N2S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine
PubChem CID64753687
Molecular FormulaC13H23F3N2S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC NameN-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine
SMILESCN(C1CCSC1)C1(CN)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2S/c1-18(11-4-7-19-8-11)12(9-17)5-2-10(3-6-12)13(14,15)16/h10-11H,2-9,17H2,1H3
InChIKeyARHRCTVOJCISFP-UHFFFAOYSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine (CID 64753687) is N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine is CN(C1CCSC1)C1(CN)CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine?
The InChIKey is ARHRCTVOJCISFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2S/c1-18(11-4-7-19-8-11)12(9-17)5-2-10(3-6-12)13(14,15)16/h10-11H,2-9,17H2,1H3.
What are the key properties of N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine?
N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine has a molecular weight of 296.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 64753687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).