1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine

C12H18F3N3O — CID 63826420

IUPAC1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-18-11-4-2-3-10(9(11)7-17-18)16-5-6-19-8-12(13,14)15/h7,10,16H,2-6,8H2,1H3
InChIKeyGGUDCDPKFJHFJW-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.97
Rot. Bonds5

About 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine

1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 63826420) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID63826420
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-18-11-4-2-3-10(9(11)7-17-18)16-5-6-19-8-12(13,14)15/h7,10,16H,2-6,8H2,1H3
InChIKeyGGUDCDPKFJHFJW-UHFFFAOYSA-N
XLogP1.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine (CID 63826420) is 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCCOCC(F)(F)F.
What is the InChIKey of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is GGUDCDPKFJHFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-18-11-4-2-3-10(9(11)7-17-18)16-5-6-19-8-12(13,14)15/h7,10,16H,2-6,8H2,1H3.
What are the key properties of 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine?
1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 277.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 63826420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).