6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C25H15ClF7IN6O — CID 172933742

IUPAC6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESC=Ic1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C25H15ClF7IN6O/c1-34-19-4-2-3-17(26)20(19)21-37-22(36-14-7-10-18(27)16(11-14)24(28,29)30)39-23(38-21)40-35-12-13-5-8-15(9-6-13)41-25(31,32)33/h2-12H,1H2,(H2,36,37,38,39,40)/b35-12+
InChIKeySDQNKRWONGDPBJ-RHQFVSDJSA-N
MW710.78 g/mol
LogP8.01
Rot. Bonds8

About 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 172933742) has the molecular formula C25H15ClF7IN6O and a molecular weight of 710.78 g/mol. Its IUPAC name is 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID172933742
Molecular FormulaC25H15ClF7IN6O
Molecular Weight710.78 g/mol
Exact Mass709.99
IUPAC Name6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESC=Ic1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C25H15ClF7IN6O/c1-34-19-4-2-3-17(26)20(19)21-37-22(36-14-7-10-18(27)16(11-14)24(28,29)30)39-23(38-21)40-35-12-13-5-8-15(9-6-13)41-25(31,32)33/h2-12H,1H2,(H2,36,37,38,39,40)/b35-12+
InChIKeySDQNKRWONGDPBJ-RHQFVSDJSA-N
XLogP8.01
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 172933742) is 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is C=Ic1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is SDQNKRWONGDPBJ-RHQFVSDJSA-N. The full InChI is InChI=1S/C25H15ClF7IN6O/c1-34-19-4-2-3-17(26)20(19)21-37-22(36-14-7-10-18(27)16(11-14)24(28,29)30)39-23(38-21)40-35-12-13-5-8-15(9-6-13)41-25(31,32)33/h2-12H,1H2,(H2,36,37,38,39,40)/b35-12+.
What are the key properties of 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 710.78 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 172933742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).