6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

C17H12ClF3N4O — CID 136964689

IUPAC6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESNCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C17H12ClF3N4O/c18-13-6-1-9(8-22)7-12(13)15-23-14(24-16(26)25-15)10-2-4-11(5-3-10)17(19,20)21/h1-7H,8,22H2,(H,23,24,25,26)
InChIKeyDZWGDPGSXPJPRO-UHFFFAOYSA-N
MW380.76 g/mol
LogP3.63
Rot. Bonds3

About 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964689) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964689
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESNCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C17H12ClF3N4O/c18-13-6-1-9(8-22)7-12(13)15-23-14(24-16(26)25-15)10-2-4-11(5-3-10)17(19,20)21/h1-7H,8,22H2,(H,23,24,25,26)
InChIKeyDZWGDPGSXPJPRO-UHFFFAOYSA-N
XLogP3.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one with MolForge

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Related Compounds

AC1L1U23
CID 135472997
4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide
CID 123759098
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3-difluoro-2,2-dimethylbutanamide
CID 136964671
6-(5-chloro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964675
6-(2-chloro-5-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964678
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-N-methylacetamide
CID 136964690
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N-methylacetamide
CID 136964693
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N,N-dimethylacetamide
CID 136964695
N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide
CID 136964696
N-[[4-chloro-3-[4-[4-(2-methylpropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964718
N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964722
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964728

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964689) is 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is DZWGDPGSXPJPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-13-6-1-9(8-22)7-12(13)15-23-14(24-16(26)25-15)10-2-4-11(5-3-10)17(19,20)21/h1-7H,8,22H2,(H,23,24,25,26).
What are the key properties of 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 380.76 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).