2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine

C13H22F3N3O — CID 62732130

IUPAC2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H22F3N3O/c1-12(2,3)17-7-11-8-18-19(9-11)5-4-6-20-10-13(14,15)16/h8-9,17H,4-7,10H2,1-3H3
InChIKeyMJQVPWWEUXUSQX-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.74
Rot. Bonds7

About 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine

2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 62732130) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine
PubChem CID62732130
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H22F3N3O/c1-12(2,3)17-7-11-8-18-19(9-11)5-4-6-20-10-13(14,15)16/h8-9,17H,4-7,10H2,1-3H3
InChIKeyMJQVPWWEUXUSQX-UHFFFAOYSA-N
XLogP2.74
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.74
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine
CID 62727099
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
CID 81341139
1-(1-ethylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82721399
N-[[1-(3-ethoxypropyl)pyrazol-4-yl]methyl]propan-2-amine
CID 65177937
2-methoxy-N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
CID 113327305
N-[[1-[3-(2-methoxyethoxy)propyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103412837
3-methyl-N-[(1-propylpyrazol-4-yl)methyl]pentan-3-amine
CID 115632424
[1-[3-(2-methoxyethoxy)propyl]pyrazol-4-yl]methanol
CID 103412880
2-methyl-N-[[2-(1-propylpyrazol-4-yl)oxypyrimidin-5-yl]methyl]propan-2-amine
CID 116802250
2-methyl-N-[[4-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 62447638
N-[[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 103411288
N-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62730672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine (CID 62732130) is 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine is CC(C)(C)NCc1cnn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is MJQVPWWEUXUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c1-12(2,3)17-7-11-8-18-19(9-11)5-4-6-20-10-13(14,15)16/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 293.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62732130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).