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

C11H18F3N3O — CID 55110452

IUPACN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-9(2)15-5-10-6-16-17(7-10)3-4-18-8-11(12,13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyBYCREUHKPCGOQO-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.96
Rot. Bonds7

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

N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 55110452) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
PubChem CID55110452
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC NameN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-9(2)15-5-10-6-16-17(7-10)3-4-18-8-11(12,13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyBYCREUHKPCGOQO-UHFFFAOYSA-N
XLogP1.96
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 ≤ 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

1-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]ethan-1-amine
CID 62729330
[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methanamine
CID 62729144
[(1-ethyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
CID 28063596
(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
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
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-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64176290

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine (CID 55110452) is N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(CCOCC(F)(F)F)c1.
What is the InChIKey of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is BYCREUHKPCGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-9(2)15-5-10-6-16-17(7-10)3-4-18-8-11(12,13)14/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 265.28 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55110452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).