4,4-difluoro-4-quinolin-5-ylbutan-2-one

C13H11F2NO — CID 175262748

IUPAC4,4-difluoro-4-quinolin-5-ylbutan-2-one
SMILESCC(=O)CC(F)(F)c1cccc2ncccc12
InChIInChI=1S/C13H11F2NO/c1-9(17)8-13(14,15)11-5-2-6-12-10(11)4-3-7-16-12/h2-7H,8H2,1H3
InChIKeyNPTDFYSFXSQUEB-UHFFFAOYSA-N
MW235.23 g/mol
LogP3.31
Rot. Bonds3

About 4,4-difluoro-4-quinolin-5-ylbutan-2-one

4,4-difluoro-4-quinolin-5-ylbutan-2-one (PubChem CID 175262748) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is 4,4-difluoro-4-quinolin-5-ylbutan-2-one.

Molecular Properties

Compound Name4,4-difluoro-4-quinolin-5-ylbutan-2-one
PubChem CID175262748
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name4,4-difluoro-4-quinolin-5-ylbutan-2-one
SMILESCC(=O)CC(F)(F)c1cccc2ncccc12
InChIInChI=1S/C13H11F2NO/c1-9(17)8-13(14,15)11-5-2-6-12-10(11)4-3-7-16-12/h2-7H,8H2,1H3
InChIKeyNPTDFYSFXSQUEB-UHFFFAOYSA-N
XLogP3.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate
CID 164578557
3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
CID 81220780
2-fluoro-3-methyl-2-quinolin-5-ylbutan-1-amine
CID 112566954
2,4-dimethyl-3-quinolin-5-ylpentan-3-ol
CID 112743447
2,2,2-trifluoro-1-quinolin-5-ylethanone
CID 81220183
3-amino-1,1,1-trifluoro-2-quinolin-5-ylpentan-2-ol
CID 81223759
quinoline-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69438515
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250
1-phenyl-2-quinolin-5-ylbutan-2-ol
CID 81196790
3,3-dimethyl-N-quinolin-5-ylbutanamide
CID 24654624
ethane;5-ethylquinoline
CID 143401043
N-quinolin-5-yl-2-(trifluoromethyl)benzamide
CID 26242319

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-quinolin-5-ylbutan-2-one?
The IUPAC name of 4,4-difluoro-4-quinolin-5-ylbutan-2-one (CID 175262748) is 4,4-difluoro-4-quinolin-5-ylbutan-2-one.
What is the SMILES notation for 4,4-difluoro-4-quinolin-5-ylbutan-2-one?
The canonical SMILES for 4,4-difluoro-4-quinolin-5-ylbutan-2-one is CC(=O)CC(F)(F)c1cccc2ncccc12.
What is the InChIKey of 4,4-difluoro-4-quinolin-5-ylbutan-2-one?
The InChIKey is NPTDFYSFXSQUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-9(17)8-13(14,15)11-5-2-6-12-10(11)4-3-7-16-12/h2-7H,8H2,1H3.
What are the key properties of 4,4-difluoro-4-quinolin-5-ylbutan-2-one?
4,4-difluoro-4-quinolin-5-ylbutan-2-one has a molecular weight of 235.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-quinolin-5-ylbutan-2-one is sourced from PubChem (CID 175262748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).