1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

C17H12Cl3F3N2O — CID 13121907

IUPAC1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1N(c2cccc(C(F)(F)F)c2)CCCN1c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3F3N2O/c18-12-8-14(20)15(9-13(12)19)25-6-2-5-24(16(25)26)11-4-1-3-10(7-11)17(21,22)23/h1,3-4,7-9H,2,5-6H2
InChIKeyAYBJXMHVLGTYQZ-UHFFFAOYSA-N
MW423.65 g/mol
LogP6.50
Rot. Bonds2

About 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 13121907) has the molecular formula C17H12Cl3F3N2O and a molecular weight of 423.65 g/mol. Its IUPAC name is 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
PubChem CID13121907
Molecular FormulaC17H12Cl3F3N2O
Molecular Weight423.65 g/mol
Exact Mass422.00
IUPAC Name1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1N(c2cccc(C(F)(F)F)c2)CCCN1c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3F3N2O/c18-12-8-14(20)15(9-13(12)19)25-6-2-5-24(16(25)26)11-4-1-3-10(7-11)17(21,22)23/h1,3-4,7-9H,2,5-6H2
InChIKeyAYBJXMHVLGTYQZ-UHFFFAOYSA-N
XLogP6.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
(2S,6R,7R)-7-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51375559
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
(3S)-3-amino-6-chloro-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 90087762
1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3677073
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7213464
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1236419
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98344804
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (CID 13121907) is 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is O=C1N(c2cccc(C(F)(F)F)c2)CCCN1c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is AYBJXMHVLGTYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3F3N2O/c18-12-8-14(20)15(9-13(12)19)25-6-2-5-24(16(25)26)11-4-1-3-10(7-11)17(21,22)23/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 423.65 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 13121907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).