2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine

C13H18F3N3O — CID 73386093

IUPAC2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine
SMILESCOc1ccc(C2NNC(C(F)(F)F)C2CCN)cc1
InChIInChI=1S/C13H18F3N3O/c1-20-9-4-2-8(3-5-9)11-10(6-7-17)12(19-18-11)13(14,15)16/h2-5,10-12,18-19H,6-7,17H2,1H3
InChIKeyODKPCQVAJPPONB-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.74
Rot. Bonds4

About 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine

2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine (PubChem CID 73386093) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine
PubChem CID73386093
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine
SMILESCOc1ccc(C2NNC(C(F)(F)F)C2CCN)cc1
InChIInChI=1S/C13H18F3N3O/c1-20-9-4-2-8(3-5-9)11-10(6-7-17)12(19-18-11)13(14,15)16/h2-5,10-12,18-19H,6-7,17H2,1H3
InChIKeyODKPCQVAJPPONB-UHFFFAOYSA-N
XLogP1.74
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine?
The IUPAC name of 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine (CID 73386093) is 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine is COc1ccc(C2NNC(C(F)(F)F)C2CCN)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine?
The InChIKey is ODKPCQVAJPPONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-20-9-4-2-8(3-5-9)11-10(6-7-17)12(19-18-11)13(14,15)16/h2-5,10-12,18-19H,6-7,17H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine?
2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine has a molecular weight of 289.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazolidin-4-yl]ethanamine is sourced from PubChem (CID 73386093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).