2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine

C11H13F2N5 — CID 55037691

IUPAC2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
SMILESCC(Nc1c(F)cc(N)cc1F)c1nncn1C
InChIInChI=1S/C11H13F2N5/c1-6(11-17-15-5-18(11)2)16-10-8(12)3-7(14)4-9(10)13/h3-6,16H,14H2,1-2H3
InChIKeyAVOUTKITZNWYGQ-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.85
Rot. Bonds3

About 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine

2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine (PubChem CID 55037691) has the molecular formula C11H13F2N5 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
PubChem CID55037691
Molecular FormulaC11H13F2N5
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
SMILESCC(Nc1c(F)cc(N)cc1F)c1nncn1C
InChIInChI=1S/C11H13F2N5/c1-6(11-17-15-5-18(11)2)16-10-8(12)3-7(14)4-9(10)13/h3-6,16H,14H2,1-2H3
InChIKeyAVOUTKITZNWYGQ-UHFFFAOYSA-N
XLogP1.85
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine (CID 55037691) is 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine is CC(Nc1c(F)cc(N)cc1F)c1nncn1C.
What is the InChIKey of 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
The InChIKey is AVOUTKITZNWYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5/c1-6(11-17-15-5-18(11)2)16-10-8(12)3-7(14)4-9(10)13/h3-6,16H,14H2,1-2H3.
What are the key properties of 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine?
2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine has a molecular weight of 253.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 55037691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).