N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C12H20F3N3O — CID 60956547

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(C)(C)n1cc(CNCCOCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)18-8-10(7-17-18)6-16-4-5-19-9-12(13,14)15/h7-8,16H,4-6,9H2,1-3H3
InChIKeyOJYAWFXJJNCZBZ-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.31
Rot. Bonds6

About N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 60956547) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID60956547
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(C)(C)n1cc(CNCCOCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)18-8-10(7-17-18)6-16-4-5-19-9-12(13,14)15/h7-8,16H,4-6,9H2,1-3H3
InChIKeyOJYAWFXJJNCZBZ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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

[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methanamine
CID 62729144
(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride
CID 165994202
4-methyl-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-1H-pyrazole
CID 145874394
3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 72043621
4-Methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidin-3-yl]pyrazole
CID 72141397
1-(2,2-Difluoroethyl)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 100725546
(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile
CID 164632364
N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]amine
CID 25218861
Ethyl 2-(4-fluoro-1H-pyrazol-1-yl)propanimidate
CID 117966308
Ethyl 1-(4-fluoro-1H-pyrazol-1-yl)cyclopropanecarbimidate
CID 117966480
4-Methyl-1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 118150168
4-Methyl-1-[1,1,1-trifluoro-3-(trifluoromethoxy)propan-2-yl]pyrazole
CID 122581319

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 60956547) is N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CC(C)(C)n1cc(CNCCOCC(F)(F)F)cn1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is OJYAWFXJJNCZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-11(2,3)18-8-10(7-17-18)6-16-4-5-19-9-12(13,14)15/h7-8,16H,4-6,9H2,1-3H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 279.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 60956547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).