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

C12H12F3N3 — CID 82534378

IUPAC3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
SMILESNCC(c1cnn(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C12H12F3N3/c13-12(14,15)11(6-16)9-7-17-18(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6,16H2
InChIKeyJCRQCLYJHZAXAL-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.48
Rot. Bonds3

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

3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine (PubChem CID 82534378) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
PubChem CID82534378
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
SMILESNCC(c1cnn(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C12H12F3N3/c13-12(14,15)11(6-16)9-7-17-18(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6,16H2
InChIKeyJCRQCLYJHZAXAL-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3,3,3-pentafluoro-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43248561
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
N-methyl-N-(3-methylbutyl)-1-(1-phenylpyrazol-4-yl)ethane-1,2-diamine
CID 61429542
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 60998789
3,3,3-trifluoro-2-(4-phenylphenyl)propan-1-amine
CID 121467476
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60998462
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
(2-fluorophenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 43322500
2,2-difluoro-3-[1-(1-phenylpyrazol-4-yl)ethylamino]propan-1-ol
CID 104860544
4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole
CID 103210673
1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103210161

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine (CID 82534378) is 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine is NCC(c1cnn(-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine?
The InChIKey is JCRQCLYJHZAXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c13-12(14,15)11(6-16)9-7-17-18(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6,16H2.
What are the key properties of 3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine?
3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine has a molecular weight of 255.24 g/mol, XLogP of 2.48, 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-(1-phenylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 82534378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).