5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C18H12ClF3N2O4 — CID 134093711

IUPAC5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)N(C)C1=O
InChIInChI=1S/C18H12ClF3N2O4/c1-23-15(25)12(16(26)24(2)17(23)27)8-10-4-6-14(28-10)11-7-9(18(20,21)22)3-5-13(11)19/h3-8H,1-2H3
InChIKeyYQDVYYPGZVAPQK-UHFFFAOYSA-N
MW412.75 g/mol
LogP4.05
Rot. Bonds2

About 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 134093711) has the molecular formula C18H12ClF3N2O4 and a molecular weight of 412.75 g/mol. Its IUPAC name is 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID134093711
Molecular FormulaC18H12ClF3N2O4
Molecular Weight412.75 g/mol
Exact Mass412.04
IUPAC Name5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)N(C)C1=O
InChIInChI=1S/C18H12ClF3N2O4/c1-23-15(25)12(16(26)24(2)17(23)27)8-10-4-6-14(28-10)11-7-9(18(20,21)22)3-5-13(11)19/h3-8H,1-2H3
InChIKeyYQDVYYPGZVAPQK-UHFFFAOYSA-N
XLogP4.05
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 4130544
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18809434
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4710503
(NZ)-N-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydroxylamine
CID 28689333
5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid
CID 58643782
(1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98113319
4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one
CID 135470217
3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 136659592
N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide
CID 6197047
4-[3-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58644634
4-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91545030

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 134093711) is 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YQDVYYPGZVAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O4/c1-23-15(25)12(16(26)24(2)17(23)27)8-10-4-6-14(28-10)11-7-9(18(20,21)22)3-5-13(11)19/h3-8H,1-2H3.
What are the key properties of 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 412.75 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 134093711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).