1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one

C5H7F2IO — CID 162555242

IUPAC1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one
SMILESC=IC(F)(F)C(=O)CC
InChIInChI=1S/C5H7F2IO/c1-3-4(9)5(6,7)8-2/h2-3H2,1H3
InChIKeyBWPDOQGBCMIXJM-UHFFFAOYSA-N
MW248.01 g/mol
LogP1.96
Rot. Bonds3

About 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one

1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one (PubChem CID 162555242) has the molecular formula C5H7F2IO and a molecular weight of 248.01 g/mol. Its IUPAC name is 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one
PubChem CID162555242
Molecular FormulaC5H7F2IO
Molecular Weight248.01 g/mol
Exact Mass247.95
IUPAC Name1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one
SMILESC=IC(F)(F)C(=O)CC
InChIInChI=1S/C5H7F2IO/c1-3-4(9)5(6,7)8-2/h2-3H2,1H3
InChIKeyBWPDOQGBCMIXJM-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.01
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoropentan-3-one
CID 23462566
2,2-difluoro-3-oxopentanoate
CID 154067927
N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 118626568
1,1,1-tribromobutan-2-one
CID 5323804
4,4-dimethylhex-5-en-3-one
CID 10986231
4,5,5,6,6,7,7,7-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-one
CID 118205586
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
4-fluoro-4,7-dimethyloctan-3-one
CID 176990055
2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533
pentane;2,2,2-trifluoroacetic acid
CID 161039566
N,N-dimethylmethanamine;propanamide;2,2,2-trifluoroacetic acid
CID 174488749

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one?
The IUPAC name of 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one (CID 162555242) is 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one.
What is the SMILES notation for 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one?
The canonical SMILES for 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one is C=IC(F)(F)C(=O)CC.
What is the InChIKey of 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one?
The InChIKey is BWPDOQGBCMIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2IO/c1-3-4(9)5(6,7)8-2/h2-3H2,1H3.
What are the key properties of 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one?
1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one has a molecular weight of 248.01 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one is sourced from PubChem (CID 162555242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).