(2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

C11H18F3N3O — CID 95979396

IUPAC(2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESC[C@@H](NCCOCC(F)(F)F)[C@H](C)n1cccn1
InChIInChI=1S/C11H18F3N3O/c1-9(10(2)17-6-3-4-16-17)15-5-7-18-8-11(12,13)14/h3-4,6,9-10,15H,5,7-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyUPWHMMXHFJZPEH-ZJUUUORDSA-N
MW265.28 g/mol
LogP2.00
Rot. Bonds7

About (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

(2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (PubChem CID 95979396) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
PubChem CID95979396
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name(2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESC[C@@H](NCCOCC(F)(F)F)[C@H](C)n1cccn1
InChIInChI=1S/C11H18F3N3O/c1-9(10(2)17-6-3-4-16-17)15-5-7-18-8-11(12,13)14/h3-4,6,9-10,15H,5,7-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyUPWHMMXHFJZPEH-ZJUUUORDSA-N
XLogP2.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.00
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

Morpholine, 2-(1H-pyrazol-1-ylmethyl)-
CID 54592633
3,3,3-trifluoro-2-(1H-pyrazol-1-yl)propan-1-amine hydrochloride
CID 126796202
1-(2-Ethoxyethyl) pyrazole
CID 52141938
2-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 56828874
3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 72043621
N-(4-pyrazol-1-ylbutan-2-yl)oxan-4-amine
CID 110209293
2,2,2-trifluoro-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61462580
1-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazol-4-amine
CID 61490725
1-[2-(Trifluoromethoxy)ethyl]pyrazole
CID 65806140
[(2R)-2-amino-1-pyrazol-1-ylpropan-2-yl] 2,2,2-trifluoroacetate
CID 71279936
(2-Amino-1-pyrazol-1-ylpropan-2-yl) 2,2,2-trifluoroacetate
CID 71283829
(1-Amino-2-pyrazol-1-ylpropyl) 2,2,2-trifluoroacetate
CID 71283886

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The IUPAC name of (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (CID 95979396) is (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.
What is the SMILES notation for (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The canonical SMILES for (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is C[C@@H](NCCOCC(F)(F)F)[C@H](C)n1cccn1.
What is the InChIKey of (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The InChIKey is UPWHMMXHFJZPEH-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-9(10(2)17-6-3-4-16-17)15-5-7-18-8-11(12,13)14/h3-4,6,9-10,15H,5,7-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
(2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine has a molecular weight of 265.28 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-pyrazol-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is sourced from PubChem (CID 95979396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).