N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine

C12H20F3N3O — CID 55110695

IUPACN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3O/c1-4-16-7-11-9(2)17-18(10(11)3)5-6-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyNFAAFYKAIODFSH-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.19
Rot. Bonds7

About N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine

N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 55110695) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID55110695
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3O/c1-4-16-7-11-9(2)17-18(10(11)3)5-6-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyNFAAFYKAIODFSH-UHFFFAOYSA-N
XLogP2.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.19
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 N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine (CID 55110695) is N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine is CCNCc1c(C)nn(CCOCC(F)(F)F)c1C.
What is the InChIKey of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is NFAAFYKAIODFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-4-16-7-11-9(2)17-18(10(11)3)5-6-19-8-12(13,14)15/h16H,4-8H2,1-3H3.
What are the key properties of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 279.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 55110695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).