3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine

C14H16F3N3O — CID 164608415

IUPAC3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccccc2OCC(F)(F)F)cn1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)10-21-13-5-2-1-4-12(13)11-8-19-20(9-11)7-3-6-18/h1-2,4-5,8-9H,3,6-7,10,18H2
InChIKeyORZJVUCVQJEBTK-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.84
Rot. Bonds6

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

3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine (PubChem CID 164608415) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine
PubChem CID164608415
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccccc2OCC(F)(F)F)cn1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)10-21-13-5-2-1-4-12(13)11-8-19-20(9-11)7-3-6-18/h1-2,4-5,8-9H,3,6-7,10,18H2
InChIKeyORZJVUCVQJEBTK-UHFFFAOYSA-N
XLogP2.84
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine (CID 164608415) is 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine is NCCCn1cc(-c2ccccc2OCC(F)(F)F)cn1.
What is the InChIKey of 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine?
The InChIKey is ORZJVUCVQJEBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)10-21-13-5-2-1-4-12(13)11-8-19-20(9-11)7-3-6-18/h1-2,4-5,8-9H,3,6-7,10,18H2.
What are the key properties of 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine?
3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine has a molecular weight of 299.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]pyrazol-1-yl]propan-1-amine is sourced from PubChem (CID 164608415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).