3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline

C14H15F2N3O — CID 164916764

IUPAC3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
SMILESNc1cc(F)c(-c2cnn(C3CCCCO3)c2)c(F)c1
InChIInChI=1S/C14H15F2N3O/c15-11-5-10(17)6-12(16)14(11)9-7-18-19(8-9)13-3-1-2-4-20-13/h5-8,13H,1-4,17H2
InChIKeyAQRMGFBBYJBLOI-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.11
Rot. Bonds2

About 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline

3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline (PubChem CID 164916764) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
PubChem CID164916764
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
SMILESNc1cc(F)c(-c2cnn(C3CCCCO3)c2)c(F)c1
InChIInChI=1S/C14H15F2N3O/c15-11-5-10(17)6-12(16)14(11)9-7-18-19(8-9)13-3-1-2-4-20-13/h5-8,13H,1-4,17H2
InChIKeyAQRMGFBBYJBLOI-UHFFFAOYSA-N
XLogP3.11
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline?
The IUPAC name of 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline (CID 164916764) is 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline?
The canonical SMILES for 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline is Nc1cc(F)c(-c2cnn(C3CCCCO3)c2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline?
The InChIKey is AQRMGFBBYJBLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c15-11-5-10(17)6-12(16)14(11)9-7-18-19(8-9)13-3-1-2-4-20-13/h5-8,13H,1-4,17H2.
What are the key properties of 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline?
3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline has a molecular weight of 279.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline is sourced from PubChem (CID 164916764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).