6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine

C9H6ClF2N5 — CID 112681372

IUPAC6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C9H6ClF2N5/c10-4-2-5(11)3(1-6(4)12)7-15-8(13)17-9(14)16-7/h1-2H,(H4,13,14,15,16,17)
InChIKeyMGOUUAKFRFUTHO-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.63
Rot. Bonds1

About 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine

6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 112681372) has the molecular formula C9H6ClF2N5 and a molecular weight of 257.63 g/mol. Its IUPAC name is 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID112681372
Molecular FormulaC9H6ClF2N5
Molecular Weight257.63 g/mol
Exact Mass257.03
IUPAC Name6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C9H6ClF2N5/c10-4-2-5(11)3(1-6(4)12)7-15-8(13)17-9(14)16-7/h1-2H,(H4,13,14,15,16,17)
InChIKeyMGOUUAKFRFUTHO-UHFFFAOYSA-N
XLogP1.63
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine (CID 112681372) is 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2cc(F)c(Cl)cc2F)n1.
What is the InChIKey of 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MGOUUAKFRFUTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N5/c10-4-2-5(11)3(1-6(4)12)7-15-8(13)17-9(14)16-7/h1-2H,(H4,13,14,15,16,17).
What are the key properties of 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine?
6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 257.63 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 112681372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).