6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C22H13Cl2F4N7 — CID 87103961

IUPAC6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc(Nc2ccc(Cl)nc2)n1
InChIInChI=1S/C22H13Cl2F4N7/c23-15-2-1-3-16(25)18(15)19-32-20(31-14-8-9-17(24)29-11-14)34-21(33-19)35-30-10-12-4-6-13(7-5-12)22(26,27)28/h1-11H,(H2,31,32,33,34,35)/b30-10+
InChIKeyWLIQLICVKFXXGY-WXMAUWIXSA-N
MW522.29 g/mol
LogP6.59
Rot. Bonds6

About 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 87103961) has the molecular formula C22H13Cl2F4N7 and a molecular weight of 522.29 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID87103961
Molecular FormulaC22H13Cl2F4N7
Molecular Weight522.29 g/mol
Exact Mass521.05
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc(Nc2ccc(Cl)nc2)n1
InChIInChI=1S/C22H13Cl2F4N7/c23-15-2-1-3-16(25)18(15)19-32-20(31-14-8-9-17(24)29-11-14)34-21(33-19)35-30-10-12-4-6-13(7-5-12)22(26,27)28/h1-11H,(H2,31,32,33,34,35)/b30-10+
InChIKeyWLIQLICVKFXXGY-WXMAUWIXSA-N
XLogP6.59
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.29
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 87103961) is 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is Fc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc(Nc2ccc(Cl)nc2)n1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is WLIQLICVKFXXGY-WXMAUWIXSA-N. The full InChI is InChI=1S/C22H13Cl2F4N7/c23-15-2-1-3-16(25)18(15)19-32-20(31-14-8-9-17(24)29-11-14)34-21(33-19)35-30-10-12-4-6-13(7-5-12)22(26,27)28/h1-11H,(H2,31,32,33,34,35)/b30-10+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 522.29 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87103961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).