1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one

C26H20F3NO — CID 122399299

IUPAC1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CC(Cc1ccc2ccccc2n1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H20F3NO/c27-26(28,29)22-13-10-18(11-14-22)21(17-25(31)20-7-2-1-3-8-20)16-23-15-12-19-6-4-5-9-24(19)30-23/h1-15,21H,16-17H2
InChIKeyNYVMTHXEZVTRSC-UHFFFAOYSA-N
MW419.45 g/mol
LogP6.85
Rot. Bonds6

About 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one

1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 122399299) has the molecular formula C26H20F3NO and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID122399299
Molecular FormulaC26H20F3NO
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CC(Cc1ccc2ccccc2n1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H20F3NO/c27-26(28,29)22-13-10-18(11-14-22)21(17-25(31)20-7-2-1-3-8-20)16-23-15-12-19-6-4-5-9-24(19)30-23/h1-15,21H,16-17H2
InChIKeyNYVMTHXEZVTRSC-UHFFFAOYSA-N
XLogP6.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Quinoline Yellow
CID 6731
9-Acridinecarboxaldehyde
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2-Benzoylquinoline
CID 727029
3-(2-Chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
CID 6112225
Acetophenone, 4'-(9-acridinylamino)-
CID 51972
N-Phenyl-1,2,3,4-tetrahydro-9-acridinecarboxamide
CID 775717
6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide
CID 154702659
Phenyl[4-phenyl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 11360909
2-Phenylquinoline-4-carboxamide
CID 185680
2-methyl-N-(2-methylphenyl)quinoline-4-carboxamide
CID 767385
N-(2,5-dimethylphenyl)-2-ethyl-3-methylquinoline-4-carboxamide
CID 856047
2-Methyl-quinoline-4-carboxylic acid (2,5-dimethyl-phenyl)-amide
CID 856133

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one (CID 122399299) is 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one is O=C(CC(Cc1ccc2ccccc2n1)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is NYVMTHXEZVTRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO/c27-26(28,29)22-13-10-18(11-14-22)21(17-25(31)20-7-2-1-3-8-20)16-23-15-12-19-6-4-5-9-24(19)30-23/h1-15,21H,16-17H2.
What are the key properties of 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 419.45 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 122399299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).