6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C21H18BrF3N2O — CID 155662684

IUPAC6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18BrF3N2O/c22-15-9-10-18-17(12-15)20(28)27(19(26-18)13-5-2-1-3-6-13)16-8-4-7-14(11-16)21(23,24)25/h4,7-13H,1-3,5-6H2
InChIKeyXIAABHKNBQGKAO-UHFFFAOYSA-N
MW451.29 g/mol
LogP6.21
Rot. Bonds2

About 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 155662684) has the molecular formula C21H18BrF3N2O and a molecular weight of 451.29 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID155662684
Molecular FormulaC21H18BrF3N2O
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Name6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18BrF3N2O/c22-15-9-10-18-17(12-15)20(28)27(19(26-18)13-5-2-1-3-6-13)16-8-4-7-14(11-16)21(23,24)25/h4,7-13H,1-3,5-6H2
InChIKeyXIAABHKNBQGKAO-UHFFFAOYSA-N
XLogP6.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 134118287
6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323913
6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 1070659
2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126289240
6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126323393
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988
6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126321960
6-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137160399
N-cyclohexyl-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 42735167
6-bromo-2-cyclohexyl-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 126316882
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 155662684) is 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is XIAABHKNBQGKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N2O/c22-15-9-10-18-17(12-15)20(28)27(19(26-18)13-5-2-1-3-6-13)16-8-4-7-14(11-16)21(23,24)25/h4,7-13H,1-3,5-6H2.
What are the key properties of 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 451.29 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 155662684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).