4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline

C12H11F4N3O — CID 75434183

IUPAC4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESFc1ccc(NCc2ccn[nH]2)c(OCC(F)(F)F)c1
InChIInChI=1S/C12H11F4N3O/c13-8-1-2-10(17-6-9-3-4-18-19-9)11(5-8)20-7-12(14,15)16/h1-5,17H,6-7H2,(H,18,19)
InChIKeyPAFNFNBIPPVSEY-UHFFFAOYSA-N
MW289.23 g/mol
LogP3.10
Rot. Bonds5

About 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline

4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 75434183) has the molecular formula C12H11F4N3O and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID75434183
Molecular FormulaC12H11F4N3O
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESFc1ccc(NCc2ccn[nH]2)c(OCC(F)(F)F)c1
InChIInChI=1S/C12H11F4N3O/c13-8-1-2-10(17-6-9-3-4-18-19-9)11(5-8)20-7-12(14,15)16/h1-5,17H,6-7H2,(H,18,19)
InChIKeyPAFNFNBIPPVSEY-UHFFFAOYSA-N
XLogP3.10
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline (CID 75434183) is 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline is Fc1ccc(NCc2ccn[nH]2)c(OCC(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is PAFNFNBIPPVSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O/c13-8-1-2-10(17-6-9-3-4-18-19-9)11(5-8)20-7-12(14,15)16/h1-5,17H,6-7H2,(H,18,19).
What are the key properties of 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline?
4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 289.23 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1H-pyrazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 75434183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).