[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride

C44H45Cl3F3N7O3 — CID 158171674

About [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride

[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride (PubChem CID 158171674) has the molecular formula C44H45Cl3F3N7O3 and a molecular weight of 883.24 g/mol. Its IUPAC name is [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride.

Molecular Properties

• Compound Name: [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
• PubChem CID: 158171674
• Molecular Formula: C44H45Cl3F3N7O3
• Molecular Weight: 883.24 g/mol
• Exact Mass: 881.26
• IUPAC Name: [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
• SMILES: COc1nc(-c2ccc(C)c(C)c2)nc(-c2cc(CCC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1.COc1nc(-c2ccc(C)c(C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl
• InChI: InChI=1S/C25H25ClF3N3O2.C19H19ClN4O.ClH/c1-14-6-9-17(12-15(14)2)21-30-22(32-23(31-21)34-5)18-13-16(7-10-19(18)26)8-11-20(33)24(3,4)25(27,28)29;1-11-4-6-14(8-12(11)2)17-22-18(24-19(23-17)25-3)15-9-13(10-21)5-7-16(15)20;/h6-7,9-10,12-13H,8,11H2,1-5H3;4-9H,10,21H2,1-3H3;1H
• InChIKey: VCOBEQUJVGMIEJ-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 138.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.24
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride?

The IUPAC name of [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride (CID 158171674) is [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride.

What is the SMILES notation for [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride?

The canonical SMILES for [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride is COc1nc(-c2ccc(C)c(C)c2)nc(-c2cc(CCC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1.COc1nc(-c2ccc(C)c(C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl.

What is the InChIKey of [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride?

The InChIKey is VCOBEQUJVGMIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2.C19H19ClN4O.ClH/c1-14-6-9-17(12-15(14)2)21-30-22(32-23(31-21)34-5)18-13-16(7-10-19(18)26)8-11-20(33)24(3,4)25(27,28)29;1-11-4-6-14(8-12(11)2)17-22-18(24-19(23-17)25-3)15-9-13(10-21)5-7-16(15)20;/h6-7,9-10,12-13H,8,11H2,1-5H3;4-9H,10,21H2,1-3H3;1H.

What are the key properties of [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride?

[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride has a molecular weight of 883.24 g/mol, XLogP of 10.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride is sourced from PubChem (CID 158171674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).