1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine

C12H20F3N3O — CID 62728006

IUPAC1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3O/c1-4-10(16)11-8(2)17-18(9(11)3)5-6-19-7-12(13,14)15/h10H,4-7,16H2,1-3H3
InChIKeyFYBLVDSDERXFMD-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.49
Rot. Bonds6

About 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine

1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine (PubChem CID 62728006) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine
PubChem CID62728006
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3O/c1-4-10(16)11-8(2)17-18(9(11)3)5-6-19-7-12(13,14)15/h10H,4-7,16H2,1-3H3
InChIKeyFYBLVDSDERXFMD-UHFFFAOYSA-N
XLogP2.49
TPSA53.07 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 ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine?
The IUPAC name of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine (CID 62728006) is 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine is CCC(N)c1c(C)nn(CCOCC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine?
The InChIKey is FYBLVDSDERXFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-4-10(16)11-8(2)17-18(9(11)3)5-6-19-7-12(13,14)15/h10H,4-7,16H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine?
1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 62728006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).