3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine

C12H12F3N3 — CID 62771307

IUPAC3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine
SMILESNCC(n1cc(-c2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C12H12F3N3/c13-12(14,15)11(6-16)18-8-10(7-17-18)9-4-2-1-3-5-9/h1-5,7-8,11H,6,16H2
InChIKeyOLSDHBJIYQKQIT-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.61
Rot. Bonds3

About 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine

3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine (PubChem CID 62771307) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine
PubChem CID62771307
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine
SMILESNCC(n1cc(-c2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C12H12F3N3/c13-12(14,15)11(6-16)18-8-10(7-17-18)9-4-2-1-3-5-9/h1-5,7-8,11H,6,16H2
InChIKeyOLSDHBJIYQKQIT-UHFFFAOYSA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine (CID 62771307) is 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine is NCC(n1cc(-c2ccccc2)cn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine?
The InChIKey is OLSDHBJIYQKQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c13-12(14,15)11(6-16)18-8-10(7-17-18)9-4-2-1-3-5-9/h1-5,7-8,11H,6,16H2.
What are the key properties of 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine?
3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine has a molecular weight of 255.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine is sourced from PubChem (CID 62771307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).