2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine

C11H18F3N3O — CID 113327305

IUPAC2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnn(CCCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-18-6-4-15-7-10-8-16-17(9-10)5-2-3-11(12,13)14/h8-9,15H,2-7H2,1H3
InChIKeyCQYBURKEDUGJIB-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.96
Rot. Bonds8

About 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine

2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 113327305) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID113327305
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnn(CCCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-18-6-4-15-7-10-8-16-17(9-10)5-2-3-11(12,13)14/h8-9,15H,2-7H2,1H3
InChIKeyCQYBURKEDUGJIB-UHFFFAOYSA-N
XLogP1.96
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.96
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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Related Compounds

N-[[1-(3,3-dimethylbutyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62729779
2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
CID 114334601
N-[[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 64567805
N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 95930021
3-methoxy-N-[(1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126966218
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
2-methoxy-N-[[1-(2-methylprop-2-enyl)pyrazol-4-yl]methyl]ethanamine
CID 79185622
N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037268
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 102859471
3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride
CID 126966892
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
CID 66204200
N-[[1-[3-(2-methoxyethoxy)propyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103412837

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine (CID 113327305) is 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine is COCCNCc1cnn(CCCC(F)(F)F)c1.
What is the InChIKey of 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is CQYBURKEDUGJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-18-6-4-15-7-10-8-16-17(9-10)5-2-3-11(12,13)14/h8-9,15H,2-7H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 265.28 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 113327305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).