2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine

C12H20F3N3O — CID 62730587

IUPAC2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1CCN
InChIInChI=1S/C12H20F3N3O/c1-9-11(4-5-16)10(2)18(17-9)6-3-7-19-8-12(13,14)15/h3-8,16H2,1-2H3
InChIKeyKPPXTOMAJXNITC-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.97
Rot. Bonds7

About 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine

2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine (PubChem CID 62730587) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
PubChem CID62730587
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1CCN
InChIInChI=1S/C12H20F3N3O/c1-9-11(4-5-16)10(2)18(17-9)6-3-7-19-8-12(13,14)15/h3-8,16H2,1-2H3
InChIKeyKPPXTOMAJXNITC-UHFFFAOYSA-N
XLogP1.97
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.97
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 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine (CID 62730587) is 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine is Cc1nn(CCCOCC(F)(F)F)c(C)c1CCN.
What is the InChIKey of 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
The InChIKey is KPPXTOMAJXNITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-9-11(4-5-16)10(2)18(17-9)6-3-7-19-8-12(13,14)15/h3-8,16H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine has a molecular weight of 279.31 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 62730587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).