1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one

C12H8ClF2NO — CID 112574928

IUPAC1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one
SMILESO=C(Cc1ccc2ccccc2n1)C(F)(F)Cl
InChIInChI=1S/C12H8ClF2NO/c13-12(14,15)11(17)7-9-6-5-8-3-1-2-4-10(8)16-9/h1-6H,7H2
InChIKeyLCUQZNSEWKFHQB-UHFFFAOYSA-N
MW255.65 g/mol
LogP3.18
Rot. Bonds3

About 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one

1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one (PubChem CID 112574928) has the molecular formula C12H8ClF2NO and a molecular weight of 255.65 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one
PubChem CID112574928
Molecular FormulaC12H8ClF2NO
Molecular Weight255.65 g/mol
Exact Mass255.03
IUPAC Name1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one
SMILESO=C(Cc1ccc2ccccc2n1)C(F)(F)Cl
InChIInChI=1S/C12H8ClF2NO/c13-12(14,15)11(17)7-9-6-5-8-3-1-2-4-10(8)16-9/h1-6H,7H2
InChIKeyLCUQZNSEWKFHQB-UHFFFAOYSA-N
XLogP3.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.65
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one
CID 114032456
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
1-quinolin-2-ylpentan-2-one
CID 28935199
5-amino-5-methyl-1-quinolin-2-ylhexan-2-one
CID 116571510
N-(2-aminoethyl)-2-quinolin-2-ylacetamide
CID 110464134
4-methoxy-1-quinolin-2-ylbutan-2-one
CID 43139081
4-ethyl-1-quinolin-2-ylhex-3-en-2-one
CID 103458860

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one (CID 112574928) is 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one is O=C(Cc1ccc2ccccc2n1)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one?
The InChIKey is LCUQZNSEWKFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO/c13-12(14,15)11(17)7-9-6-5-8-3-1-2-4-10(8)16-9/h1-6H,7H2.
What are the key properties of 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one?
1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one has a molecular weight of 255.65 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one is sourced from PubChem (CID 112574928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).