3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine

C13H9Cl3F2N2 — CID 102750989

IUPAC3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine
SMILESFc1cc(F)cc(CCNc2nc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H9Cl3F2N2/c14-10-6-11(15)13(20-12(10)16)19-2-1-7-3-8(17)5-9(18)4-7/h3-6H,1-2H2,(H,19,20)
InChIKeyCBXLOHIVGATZOR-UHFFFAOYSA-N
MW337.58 g/mol
LogP4.97
Rot. Bonds4

About 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine

3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine (PubChem CID 102750989) has the molecular formula C13H9Cl3F2N2 and a molecular weight of 337.58 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine
PubChem CID102750989
Molecular FormulaC13H9Cl3F2N2
Molecular Weight337.58 g/mol
Exact Mass335.98
IUPAC Name3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine
SMILESFc1cc(F)cc(CCNc2nc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H9Cl3F2N2/c14-10-6-11(15)13(20-12(10)16)19-2-1-7-3-8(17)5-9(18)4-7/h3-6H,1-2H2,(H,19,20)
InChIKeyCBXLOHIVGATZOR-UHFFFAOYSA-N
XLogP4.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine (CID 102750989) is 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine is Fc1cc(F)cc(CCNc2nc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine?
The InChIKey is CBXLOHIVGATZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3F2N2/c14-10-6-11(15)13(20-12(10)16)19-2-1-7-3-8(17)5-9(18)4-7/h3-6H,1-2H2,(H,19,20).
What are the key properties of 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine?
3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine has a molecular weight of 337.58 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine is sourced from PubChem (CID 102750989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).