1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone

C21H16F3NO — CID 162395794

IUPAC1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1c(C)nc2ccccc2c1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO/c1-13-20(14(2)26)18(17-5-3-4-6-19(17)25-13)12-9-15-7-10-16(11-8-15)21(22,23)24/h3-12H,1-2H3/b12-9+
InChIKeyHIDGPQCZFKCFOF-FMIVXFBMSA-N
MW355.36 g/mol
LogP5.94
Rot. Bonds3

About 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone

1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone (PubChem CID 162395794) has the molecular formula C21H16F3NO and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone
PubChem CID162395794
Molecular FormulaC21H16F3NO
Molecular Weight355.36 g/mol
Exact Mass355.12
IUPAC Name1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1c(C)nc2ccccc2c1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO/c1-13-20(14(2)26)18(17-5-3-4-6-19(17)25-13)12-9-15-7-10-16(11-8-15)21(22,23)24/h3-12H,1-2H3/b12-9+
InChIKeyHIDGPQCZFKCFOF-FMIVXFBMSA-N
XLogP5.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone (CID 162395794) is 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone is CC(=O)c1c(C)nc2ccccc2c1/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone?
The InChIKey is HIDGPQCZFKCFOF-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16F3NO/c1-13-20(14(2)26)18(17-5-3-4-6-19(17)25-13)12-9-15-7-10-16(11-8-15)21(22,23)24/h3-12H,1-2H3/b12-9+.
What are the key properties of 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone?
1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone has a molecular weight of 355.36 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]ethanone is sourced from PubChem (CID 162395794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).