2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine

C11H7ClF3N3 — CID 949932

IUPAC2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine
SMILESNc1ccccc1Nc1c(F)c(F)nc(F)c1Cl
InChIInChI=1S/C11H7ClF3N3/c12-7-9(8(13)11(15)18-10(7)14)17-6-4-2-1-3-5(6)16/h1-4H,16H2,(H,17,18)
InChIKeyAFGHSLBAQYZGPG-UHFFFAOYSA-N
MW273.65 g/mol
LogP3.48
Rot. Bonds2

About 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine

2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine (PubChem CID 949932) has the molecular formula C11H7ClF3N3 and a molecular weight of 273.65 g/mol. Its IUPAC name is 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine
PubChem CID949932
Molecular FormulaC11H7ClF3N3
Molecular Weight273.65 g/mol
Exact Mass273.03
IUPAC Name2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine
SMILESNc1ccccc1Nc1c(F)c(F)nc(F)c1Cl
InChIInChI=1S/C11H7ClF3N3/c12-7-9(8(13)11(15)18-10(7)14)17-6-4-2-1-3-5(6)16/h1-4H,16H2,(H,17,18)
InChIKeyAFGHSLBAQYZGPG-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine (CID 949932) is 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine is Nc1ccccc1Nc1c(F)c(F)nc(F)c1Cl.
What is the InChIKey of 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine?
The InChIKey is AFGHSLBAQYZGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3/c12-7-9(8(13)11(15)18-10(7)14)17-6-4-2-1-3-5(6)16/h1-4H,16H2,(H,17,18).
What are the key properties of 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine?
2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine has a molecular weight of 273.65 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)benzene-1,2-diamine is sourced from PubChem (CID 949932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).