2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline

C12H10F5N3O — CID 171384969

IUPAC2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CC(F)(F)F)c2)cc1OC(F)F
InChIInChI=1S/C12H10F5N3O/c13-11(14)21-10-3-7(1-2-9(10)18)8-4-19-20(5-8)6-12(15,16)17/h1-5,11H,6,18H2
InChIKeyIVOAYBXVKNLCQP-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.30
Rot. Bonds4

About 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline

2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline (PubChem CID 171384969) has the molecular formula C12H10F5N3O and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline
PubChem CID171384969
Molecular FormulaC12H10F5N3O
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CC(F)(F)F)c2)cc1OC(F)F
InChIInChI=1S/C12H10F5N3O/c13-11(14)21-10-3-7(1-2-9(10)18)8-4-19-20(5-8)6-12(15,16)17/h1-5,11H,6,18H2
InChIKeyIVOAYBXVKNLCQP-UHFFFAOYSA-N
XLogP3.30
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.30
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 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline?
The IUPAC name of 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline (CID 171384969) is 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(CC(F)(F)F)c2)cc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline?
The InChIKey is IVOAYBXVKNLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3O/c13-11(14)21-10-3-7(1-2-9(10)18)8-4-19-20(5-8)6-12(15,16)17/h1-5,11H,6,18H2.
What are the key properties of 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline?
2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline has a molecular weight of 307.22 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 171384969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).