2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine

C14H23F3N4 — CID 105161939

IUPAC2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
SMILESCCn1ncnc1CC(NC)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N4/c1-3-21-13(19-9-20-21)8-12(18-2)10-4-6-11(7-5-10)14(15,16)17/h9-12,18H,3-8H2,1-2H3
InChIKeyPAJDIJHPHPULEQ-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.80
Rot. Bonds5

About 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine

2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine (PubChem CID 105161939) has the molecular formula C14H23F3N4 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine.

Molecular Properties

Compound Name2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
PubChem CID105161939
Molecular FormulaC14H23F3N4
Molecular Weight304.36 g/mol
Exact Mass304.19
IUPAC Name2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
SMILESCCn1ncnc1CC(NC)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N4/c1-3-21-13(19-9-20-21)8-12(18-2)10-4-6-11(7-5-10)14(15,16)17/h9-12,18H,3-8H2,1-2H3
InChIKeyPAJDIJHPHPULEQ-UHFFFAOYSA-N
XLogP2.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine?
The IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine (CID 105161939) is 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine.
What is the SMILES notation for 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine?
The canonical SMILES for 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine is CCn1ncnc1CC(NC)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine?
The InChIKey is PAJDIJHPHPULEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4/c1-3-21-13(19-9-20-21)8-12(18-2)10-4-6-11(7-5-10)14(15,16)17/h9-12,18H,3-8H2,1-2H3.
What are the key properties of 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine?
2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine has a molecular weight of 304.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine is sourced from PubChem (CID 105161939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).