2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline

C11H12F2N4O — CID 171532649

IUPAC2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnc(-c2cccc(N)c2OCC(F)F)n1
InChIInChI=1S/C11H12F2N4O/c1-17-6-15-11(16-17)7-3-2-4-8(14)10(7)18-5-9(12)13/h2-4,6,9H,5,14H2,1H3
InChIKeyXOJLRDIFWUKOQO-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.71
Rot. Bonds4

About 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline

2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 171532649) has the molecular formula C11H12F2N4O and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID171532649
Molecular FormulaC11H12F2N4O
Molecular Weight254.24 g/mol
Exact Mass254.10
IUPAC Name2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnc(-c2cccc(N)c2OCC(F)F)n1
InChIInChI=1S/C11H12F2N4O/c1-17-6-15-11(16-17)7-3-2-4-8(14)10(7)18-5-9(12)13/h2-4,6,9H,5,14H2,1H3
InChIKeyXOJLRDIFWUKOQO-UHFFFAOYSA-N
XLogP1.71
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.71
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 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline (CID 171532649) is 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnc(-c2cccc(N)c2OCC(F)F)n1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is XOJLRDIFWUKOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O/c1-17-6-15-11(16-17)7-3-2-4-8(14)10(7)18-5-9(12)13/h2-4,6,9H,5,14H2,1H3.
What are the key properties of 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 254.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 171532649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).