1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione

C19H10BrCl2F3N2O2 — CID 59240304

IUPAC1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cn(-c2ccc(Br)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C19H10BrCl2F3N2O2/c20-10-5-6-15(13(22)7-10)27-9-14(16(28)8-17(29)19(23,24)25)26-18(27)11-3-1-2-4-12(11)21/h1-7,9H,8H2
InChIKeyVDOCSXKJBLNWLQ-UHFFFAOYSA-N
MW506.11 g/mol
LogP6.31
Rot. Bonds5

About 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione

1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 59240304) has the molecular formula C19H10BrCl2F3N2O2 and a molecular weight of 506.11 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID59240304
Molecular FormulaC19H10BrCl2F3N2O2
Molecular Weight506.11 g/mol
Exact Mass503.93
IUPAC Name1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cn(-c2ccc(Br)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C19H10BrCl2F3N2O2/c20-10-5-6-15(13(22)7-10)27-9-14(16(28)8-17(29)19(23,24)25)26-18(27)11-3-1-2-4-12(11)21/h1-7,9H,8H2
InChIKeyVDOCSXKJBLNWLQ-UHFFFAOYSA-N
XLogP6.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.11
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide;1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide;(3-methylsulfonylphenyl)boronic acid
CID 161358024
2-(2-chlorophenyl)-1-(3-fluorophenyl)imidazole-4-carboxylic acid
CID 94946644
N-[1-[1-(4-bromophenyl)-2-(2-chlorophenyl)imidazol-4-yl]ethylidene]hydroxylamine
CID 73203007
2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol
CID 59251429
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N'-[4-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;hydrochloride
CID 22285617
2-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;hydrochloride
CID 174473566
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-ethylsulfonylimidazole-4-carboxamide
CID 155116204
1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801790
ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate
CID 66796747
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N'-(2,4-dichlorophenyl)imidazole-4-carbohydrazide
CID 10300161
1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one
CID 158334789
1-(4-bromophenyl)-2-(2-chlorophenyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-ethylimidazole-4-carbohydrazide
CID 174460680

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione (CID 59240304) is 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1cn(-c2ccc(Br)cc2Cl)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is VDOCSXKJBLNWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrCl2F3N2O2/c20-10-5-6-15(13(22)7-10)27-9-14(16(28)8-17(29)19(23,24)25)26-18(27)11-3-1-2-4-12(11)21/h1-7,9H,8H2.
What are the key properties of 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione?
1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 506.11 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)imidazol-4-yl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 59240304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).