3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one

C13H9F4NO — CID 114032456

IUPAC3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one
SMILESO=C(Cc1ccc2ccccc2n1)C(F)(F)C(F)F
InChIInChI=1S/C13H9F4NO/c14-12(15)13(16,17)11(19)7-9-6-5-8-3-1-2-4-10(8)18-9/h1-6,12H,7H2
InChIKeyPIEQKXSKZAGGRE-UHFFFAOYSA-N
MW271.21 g/mol
LogP3.25
Rot. Bonds4

About 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one

3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one (PubChem CID 114032456) has the molecular formula C13H9F4NO and a molecular weight of 271.21 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one
PubChem CID114032456
Molecular FormulaC13H9F4NO
Molecular Weight271.21 g/mol
Exact Mass271.06
IUPAC Name3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one
SMILESO=C(Cc1ccc2ccccc2n1)C(F)(F)C(F)F
InChIInChI=1S/C13H9F4NO/c14-12(15)13(16,17)11(19)7-9-6-5-8-3-1-2-4-10(8)18-9/h1-6,12H,7H2
InChIKeyPIEQKXSKZAGGRE-UHFFFAOYSA-N
XLogP3.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one
CID 112574928
3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one
CID 116593146
3,3-dimethyl-1-quinolin-2-ylpentan-2-one
CID 55103254
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
1,2-di(quinolin-2-yl)ethanone
CID 24973307
3-amino-3-cyclopropyl-1-quinolin-2-ylbutan-2-one
CID 116558652
1-quinolin-2-ylbut-3-en-2-one
CID 103453640
4-(2,2-difluoroethoxy)-1-quinolin-2-ylbutan-2-one
CID 103147109
1-quinolin-2-ylpentan-2-one
CID 28935199
4-amino-3-methyl-1-quinolin-2-ylbutan-2-one
CID 116564666
1-(3-fluoro-4-methylphenyl)-2-quinolin-2-ylethanone
CID 28935285
1-(2-methylsulfanylphenyl)-2-quinolin-2-ylethanone
CID 79213616

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one?
The IUPAC name of 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one (CID 114032456) is 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one.
What is the SMILES notation for 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one?
The canonical SMILES for 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one is O=C(Cc1ccc2ccccc2n1)C(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one?
The InChIKey is PIEQKXSKZAGGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO/c14-12(15)13(16,17)11(19)7-9-6-5-8-3-1-2-4-10(8)18-9/h1-6,12H,7H2.
What are the key properties of 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one?
3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one has a molecular weight of 271.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one is sourced from PubChem (CID 114032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).