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

C19H15ClF3N3O2 — CID 136964785

IUPAC6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C19H15ClF3N3O2/c1-2-10-28-14-5-3-4-13(20)15(14)17-24-16(25-18(27)26-17)11-6-8-12(9-7-11)19(21,22)23/h3-9H,2,10H2,1H3,(H,24,25,26,27)
InChIKeyOXFXTWXVQASHEU-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.96
Rot. Bonds5

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

6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964785) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964785
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C19H15ClF3N3O2/c1-2-10-28-14-5-3-4-13(20)15(14)17-24-16(25-18(27)26-17)11-6-8-12(9-7-11)19(21,22)23/h3-9H,2,10H2,1H3,(H,24,25,26,27)
InChIKeyOXFXTWXVQASHEU-UHFFFAOYSA-N
XLogP4.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chloro-6-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964782
2-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-5-ethyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 162565070
6-(2-chloro-5-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964681
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
CID 136964694
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 167305122
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
CID 159596914
4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-[2-[(6-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
CID 158145628
4-[4-[2-(2-methylphenyl)ethynyl]phenyl]-6-[2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964863
6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-(4-propoxyphenyl)-1H-1,3,5-triazin-2-one
CID 158102368
6-[2-[(4-methyl-2-pyridinyl)methoxy]-6-(trifluoromethyl)phenyl]-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-one;hydrochloride
CID 159855281
4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
CID 136964683
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964785) is 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is CCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is OXFXTWXVQASHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-2-10-28-14-5-3-4-13(20)15(14)17-24-16(25-18(27)26-17)11-6-8-12(9-7-11)19(21,22)23/h3-9H,2,10H2,1H3,(H,24,25,26,27).
What are the key properties of 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 409.80 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).