2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine

C12H20F3N3O — CID 62731764

IUPAC2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)16-6-10-7-17-18(8-10)4-5-19-9-12(13,14)15/h7-8,16H,4-6,9H2,1-3H3
InChIKeyJNSHPRHFWCTVQH-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.35
Rot. Bonds6

About 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine

2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 62731764) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
PubChem CID62731764
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)16-6-10-7-17-18(8-10)4-5-19-9-12(13,14)15/h7-8,16H,4-6,9H2,1-3H3
InChIKeyJNSHPRHFWCTVQH-UHFFFAOYSA-N
XLogP2.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.35
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 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine (CID 62731764) is 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine is CC(C)(C)NCc1cnn(CCOCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is JNSHPRHFWCTVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-11(2,3)16-6-10-7-17-18(8-10)4-5-19-9-12(13,14)15/h7-8,16H,4-6,9H2,1-3H3.
What are the key properties of 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62731764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).