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

C17H8ClF6N3O2 — CID 136964677

IUPAC6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(OC(F)(F)F)ccc2Cl)[nH]1
InChIInChI=1S/C17H8ClF6N3O2/c18-12-6-5-10(29-17(22,23)24)7-11(12)14-25-13(26-15(28)27-14)8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,25,26,27,28)
InChIKeyQZXNBWNMZTYDTE-UHFFFAOYSA-N
MW435.71 g/mol
LogP5.07
Rot. Bonds3

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

6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964677) has the molecular formula C17H8ClF6N3O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964677
Molecular FormulaC17H8ClF6N3O2
Molecular Weight435.71 g/mol
Exact Mass435.02
IUPAC Name6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(OC(F)(F)F)ccc2Cl)[nH]1
InChIInChI=1S/C17H8ClF6N3O2/c18-12-6-5-10(29-17(22,23)24)7-11(12)14-25-13(26-15(28)27-14)8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,25,26,27,28)
InChIKeyQZXNBWNMZTYDTE-UHFFFAOYSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.71
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964676
6-(2-chloro-5-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964681
N-[[4-chloro-3-[6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136964699
6-(2-chloro-6-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964770
6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964784
6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964785
6-(2-chloro-6-propan-2-yloxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964786
6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964788
6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964797
6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964798
6-[2-chloro-6-(2-methylpropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964800
6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964801

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964677) is 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is O=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(OC(F)(F)F)ccc2Cl)[nH]1.
What is the InChIKey of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is QZXNBWNMZTYDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N3O2/c18-12-6-5-10(29-17(22,23)24)7-11(12)14-25-13(26-15(28)27-14)8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,25,26,27,28).
What are the key properties of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 435.71 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).