3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline

C15H16F3N3O2 — CID 171391076

IUPAC3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)c(-c2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)23-14-2-1-11(19)7-13(14)10-8-20-21(9-10)12-3-5-22-6-4-12/h1-2,7-9,12H,3-6,19H2
InChIKeyYOUICSFZXQWLPL-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.38
Rot. Bonds3

About 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline

3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline (PubChem CID 171391076) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline
PubChem CID171391076
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)c(-c2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)23-14-2-1-11(19)7-13(14)10-8-20-21(9-10)12-3-5-22-6-4-12/h1-2,7-9,12H,3-6,19H2
InChIKeyYOUICSFZXQWLPL-UHFFFAOYSA-N
XLogP3.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline (CID 171391076) is 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline is Nc1ccc(OC(F)(F)F)c(-c2cnn(C3CCOCC3)c2)c1.
What is the InChIKey of 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline?
The InChIKey is YOUICSFZXQWLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)23-14-2-1-11(19)7-13(14)10-8-20-21(9-10)12-3-5-22-6-4-12/h1-2,7-9,12H,3-6,19H2.
What are the key properties of 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline?
3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline has a molecular weight of 327.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 171391076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).