3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one

C12H8F3NO — CID 81220780

IUPAC3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
SMILESO=C(CC(F)(F)F)c1cccc2ncccc12
InChIInChI=1S/C12H8F3NO/c13-12(14,15)7-11(17)9-3-1-5-10-8(9)4-2-6-16-10/h1-6H,7H2
InChIKeyYMPDRBCOCSALQD-UHFFFAOYSA-N
MW239.20 g/mol
LogP3.37
Rot. Bonds2

About 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one

3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one (PubChem CID 81220780) has the molecular formula C12H8F3NO and a molecular weight of 239.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
PubChem CID81220780
Molecular FormulaC12H8F3NO
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
SMILESO=C(CC(F)(F)F)c1cccc2ncccc12
InChIInChI=1S/C12H8F3NO/c13-12(14,15)7-11(17)9-3-1-5-10-8(9)4-2-6-16-10/h1-6H,7H2
InChIKeyYMPDRBCOCSALQD-UHFFFAOYSA-N
XLogP3.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-quinolin-5-ylethanone
CID 81220183
1-quinolin-5-ylbut-3-yn-1-one
CID 105076404
quinoline-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69438515
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
3-methyl-1-quinolin-5-ylbut-3-en-1-one
CID 105112604
1-quinolin-5-ylhexan-1-one
CID 115789824
2-(cyclopentylamino)-1-quinolin-5-ylethanone
CID 116559111
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250
2-(2-methylphenyl)-1-quinolin-5-ylethanone
CID 81220706
2-(4-aminophenyl)-1-quinolin-5-ylethanone
CID 116549569
2-(oxan-4-yl)-1-quinolin-5-ylethanone
CID 105092025
2-(2-methoxyethoxy)-1-quinolin-5-ylethanone
CID 114032521

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one (CID 81220780) is 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one is O=C(CC(F)(F)F)c1cccc2ncccc12.
What is the InChIKey of 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one?
The InChIKey is YMPDRBCOCSALQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO/c13-12(14,15)7-11(17)9-3-1-5-10-8(9)4-2-6-16-10/h1-6H,7H2.
What are the key properties of 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one?
3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one has a molecular weight of 239.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one is sourced from PubChem (CID 81220780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).